Molecule SMILES: OC1(CC([O-])=O)C[NH2+]C1
Rotational constants A, B, C (GHz): 3.71531, 1.02935, 0.96798
Dipole moment mu (Debye): 11.2129
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1246.3057
Zero-point vibrational energy (Hartree): 0.147141
Internal energy at 0 K (Hartree): -476.190432
Internal energy at 298.15 K (Hartree): -476.182187
Enthalpy at 298.15 K (Hartree): -476.181243
Free energy at 298.15 K (Hartree): -476.223749
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1679.5385061531
Atomization energy at 298.15 K (kcal/mol): -1690.361781385
Atomization enthalpy at 298.15 K (kcal/mol): -1700.437693398
Atomization free energy at 298.15 K (kcal/mol): -1557.055651952