Molecule SMILES: N=C1ON=NC=CC1=O
Rotational constants A, B, C (GHz): 2.65808, 1.83238, 1.15585
Dipole moment mu (Debye): 3.6276
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.128
HOMO-LUMO gap (Hartree): 0.1478
Electronic spatial extent r2 (Bohr^2): 963.2164
Zero-point vibrational energy (Hartree): 0.075561
Internal energy at 0 K (Hartree): -468.737768
Internal energy at 298.15 K (Hartree): -468.730231
Enthalpy at 298.15 K (Hartree): -468.729287
Free energy at 298.15 K (Hartree): -468.770605
Heat capacity at 298.15 K (cal/mol K): 27.144
Atomization energy at 0 K (kcal/mol): -1235.64052208
Atomization energy at 298.15 K (kcal/mol): -1241.576129711
Atomization enthalpy at 298.15 K (kcal/mol): -1248.094065694
Atomization free energy at 298.15 K (kcal/mol): -1152.609158709