Molecule SMILES: N=C1ON=C(C=O)N=C1
Rotational constants A, B, C (GHz): 5.27367, 1.09367, 0.90582
Dipole moment mu (Debye): 2.4139
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.1215
HOMO-LUMO gap (Hartree): 0.1578
Electronic spatial extent r2 (Bohr^2): 1164.478
Zero-point vibrational energy (Hartree): 0.076627
Internal energy at 0 K (Hartree): -468.772326
Internal energy at 298.15 K (Hartree): -468.764938
Enthalpy at 298.15 K (Hartree): -468.763994
Free energy at 298.15 K (Hartree): -468.805004
Heat capacity at 298.15 K (cal/mol K): 26.163
Atomization energy at 0 K (kcal/mol): -1257.325978102
Atomization energy at 298.15 K (kcal/mol): -1263.355084574
Atomization enthalpy at 298.15 K (kcal/mol): -1269.873020557
Atomization free energy at 298.15 K (kcal/mol): -1174.1948408