Molecule SMILES: OC1=CNC(=O)C(=N)O1
Rotational constants A, B, C (GHz): 3.11887, 1.47809, 1.00295
Dipole moment mu (Debye): 4.6787
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1069.0523
Zero-point vibrational energy (Hartree): 0.089018
Internal energy at 0 K (Hartree): -489.918718
Internal energy at 298.15 K (Hartree): -489.910651
Enthalpy at 298.15 K (Hartree): -489.909707
Free energy at 298.15 K (Hartree): -489.952254
Heat capacity at 298.15 K (cal/mol K): 29.057
Atomization energy at 0 K (kcal/mol): -1361.1165942111
Atomization energy at 298.15 K (kcal/mol): -1367.608174816
Atomization enthalpy at 298.15 K (kcal/mol): -1374.719106804
Atomization free energy at 298.15 K (kcal/mol): -1271.890461992