Molecule SMILES: OC1C[NH2+]C1C([O-])=O
Rotational constants A, B, C (GHz): 3.15242, 1.97206, 1.46783
Dipole moment mu (Debye): 4.7926
Isotropic polarizability alpha (Bohr^3): 56.59
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 853.4386
Zero-point vibrational energy (Hartree): 0.119698
Internal energy at 0 K (Hartree): -436.945241
Internal energy at 298.15 K (Hartree): -436.937833
Enthalpy at 298.15 K (Hartree): -436.936889
Free energy at 298.15 K (Hartree): -436.977629
Heat capacity at 298.15 K (cal/mol K): 27.06
Atomization energy at 0 K (kcal/mol): -1429.8696177961
Atomization energy at 298.15 K (kcal/mol): -1438.5518323201
Atomization enthalpy at 298.15 K (kcal/mol): -1446.849383827
Atomization free energy at 298.15 K (kcal/mol): -1329.301887911