Molecule SMILES: CC1[NH2+]CC(=C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.61567, 1.02056, 0.82934
Dipole moment mu (Debye): 15.1152
Isotropic polarizability alpha (Bohr^3): 77.34
HOMO energy (Hartree): -0.1694
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.151
Electronic spatial extent r2 (Bohr^2): 1366.101
Zero-point vibrational energy (Hartree): 0.148603
Internal energy at 0 K (Hartree): -439.064442
Internal energy at 298.15 K (Hartree): -439.055625
Enthalpy at 298.15 K (Hartree): -439.054681
Free energy at 298.15 K (Hartree): -439.098832
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1737.1545000061
Atomization energy at 298.15 K (kcal/mol): -1747.6194675991
Atomization enthalpy at 298.15 K (kcal/mol): -1757.6953796121
Atomization free energy at 298.15 K (kcal/mol): -1615.6009866341