Molecule SMILES: O=C1ON=NC=C1
Rotational constants A, B, C (GHz): 6.10623, 2.88681, 1.96013
Dipole moment mu (Debye): 3.9742
Isotropic polarizability alpha (Bohr^3): 47.55
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.1149
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 571.1238
Zero-point vibrational energy (Hartree): 0.054764
Internal energy at 0 K (Hartree): -375.344926
Internal energy at 298.15 K (Hartree): -375.339618
Enthalpy at 298.15 K (Hartree): -375.338674
Free energy at 298.15 K (Hartree): -375.374123
Heat capacity at 298.15 K (cal/mol K): 18.839
Atomization energy at 0 K (kcal/mol): -945.771524656
Atomization energy at 298.15 K (kcal/mol): -950.439564107
Atomization enthalpy at 298.15 K (kcal/mol): -955.179767093
Atomization free energy at 298.15 K (kcal/mol): -885.70385314