Molecule SMILES: OC1C[NH2+]C1CC([O-])=O
Rotational constants A, B, C (GHz): 3.23942, 1.02977, 0.85307
Dipole moment mu (Debye): 6.4496
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1326.6476
Zero-point vibrational energy (Hartree): 0.148155
Internal energy at 0 K (Hartree): -476.232637
Internal energy at 298.15 K (Hartree): -476.22388
Enthalpy at 298.15 K (Hartree): -476.222936
Free energy at 298.15 K (Hartree): -476.267492
Heat capacity at 298.15 K (cal/mol K): 31.928
Atomization energy at 0 K (kcal/mol): -1706.0225234981
Atomization energy at 298.15 K (kcal/mol): -1716.5245141221
Atomization enthalpy at 298.15 K (kcal/mol): -1726.600426135
Atomization free energy at 298.15 K (kcal/mol): -1584.504778139