Molecule SMILES: CC([NH2+]CCO)C([O-])=O
Rotational constants A, B, C (GHz): 3.09111, 0.85495, 0.74021
Dipole moment mu (Debye): 5.4693
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1546.0005
Zero-point vibrational energy (Hartree): 0.170031
Internal energy at 0 K (Hartree): -477.44658
Internal energy at 298.15 K (Hartree): -477.436365
Enthalpy at 298.15 K (Hartree): -477.435421
Free energy at 298.15 K (Hartree): -477.482639
Heat capacity at 298.15 K (cal/mol K): 36.35
Atomization energy at 0 K (kcal/mol): -1839.9310615711
Atomization energy at 298.15 K (kcal/mol): -1851.2952495611
Atomization enthalpy at 298.15 K (kcal/mol): -1862.5571535841
Atomization free energy at 298.15 K (kcal/mol): -1705.7978752761