Molecule SMILES: CC1[NH2+]CC=C1C([O-])=O
Rotational constants A, B, C (GHz): 2.60967, 1.39525, 0.96851
Dipole moment mu (Debye): 14.4512
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1200.4065
Zero-point vibrational energy (Hartree): 0.148863
Internal energy at 0 K (Hartree): -439.067423
Internal energy at 298.15 K (Hartree): -439.058781
Enthalpy at 298.15 K (Hartree): -439.057837
Free energy at 298.15 K (Hartree): -439.10134
Heat capacity at 298.15 K (cal/mol K): 31.741
Atomization energy at 0 K (kcal/mol): -1739.0251043351
Atomization energy at 298.15 K (kcal/mol): -1749.5998860031
Atomization enthalpy at 298.15 K (kcal/mol): -1759.6757980161
Atomization free energy at 298.15 K (kcal/mol): -1617.1747792061