Molecule SMILES: N=C1ON=CC(C=O)=C1
Rotational constants A, B, C (GHz): 3.91235, 1.17519, 0.90373
Dipole moment mu (Debye): 1.3831
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.1136
HOMO-LUMO gap (Hartree): 0.1466
Electronic spatial extent r2 (Bohr^2): 1173.0949
Zero-point vibrational energy (Hartree): 0.088918
Internal energy at 0 K (Hartree): -452.733911
Internal energy at 298.15 K (Hartree): -452.726528
Enthalpy at 298.15 K (Hartree): -452.725584
Free energy at 298.15 K (Hartree): -452.766238
Heat capacity at 298.15 K (cal/mol K): 26.841
Atomization energy at 0 K (kcal/mol): -1381.824391211
Atomization energy at 298.15 K (kcal/mol): -1388.745815481
Atomization enthalpy at 298.15 K (kcal/mol): -1395.856747469
Atomization free energy at 298.15 K (kcal/mol): -1292.095624283