Molecule SMILES: OC1=CC=C(O)C(=N)O1
Rotational constants A, B, C (GHz): 3.27712, 1.42056, 0.99099
Dipole moment mu (Debye): 2.537
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.1904
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1095.1535
Zero-point vibrational energy (Hartree): 0.101454
Internal energy at 0 K (Hartree): -473.866269
Internal energy at 298.15 K (Hartree): -473.858725
Enthalpy at 298.15 K (Hartree): -473.857781
Free energy at 298.15 K (Hartree): -473.898069
Heat capacity at 298.15 K (cal/mol K): 29.331
Atomization energy at 0 K (kcal/mol): -1476.8085460141
Atomization energy at 298.15 K (kcal/mol): -1484.517494079
Atomization enthalpy at 298.15 K (kcal/mol): -1492.221422072
Atomization free energy at 298.15 K (kcal/mol): -1380.115684204