Molecule SMILES: NC1=CC(=[NH2+])O[C-]1C=O
Rotational constants A, B, C (GHz): 2.32125, 1.49045, 0.90895
Dipole moment mu (Debye): 6.3229
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1203.8603
Zero-point vibrational energy (Hartree): 0.113048
Internal energy at 0 K (Hartree): -453.988312
Internal energy at 298.15 K (Hartree): -453.979898
Enthalpy at 298.15 K (Hartree): -453.978954
Free energy at 298.15 K (Hartree): -454.021048
Heat capacity at 298.15 K (cal/mol K): 31.785
Atomization energy at 0 K (kcal/mol): -1541.120688406
Atomization energy at 298.15 K (kcal/mol): -1549.172256385
Atomization enthalpy at 298.15 K (kcal/mol): -1557.469180383
Atomization free energy at 298.15 K (kcal/mol): -1438.277610887