Molecule SMILES: OC1CC[NH2+]C1C([O-])=O
Rotational constants A, B, C (GHz): 2.5944, 1.53456, 1.13007
Dipole moment mu (Debye): 5.0011
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1086.188
Zero-point vibrational energy (Hartree): 0.150162
Internal energy at 0 K (Hartree): -476.264115
Internal energy at 298.15 K (Hartree): -476.256163
Enthalpy at 298.15 K (Hartree): -476.255219
Free energy at 298.15 K (Hartree): -476.297002
Heat capacity at 298.15 K (cal/mol K): 30.514
Atomization energy at 0 K (kcal/mol): -1725.7752518001
Atomization energy at 298.15 K (kcal/mol): -1736.7823871691
Atomization enthalpy at 298.15 K (kcal/mol): -1746.858299182
Atomization free energy at 298.15 K (kcal/mol): -1603.0225687291