Molecule SMILES: CN=C1ON=NC=C1O
Rotational constants A, B, C (GHz): 2.57369, 1.63779, 1.00712
Dipole moment mu (Debye): 3.2795
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0803
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1101.0567
Zero-point vibrational energy (Hartree): 0.098903
Internal energy at 0 K (Hartree): -469.953122
Internal energy at 298.15 K (Hartree): -469.944774
Enthalpy at 298.15 K (Hartree): -469.94383
Free energy at 298.15 K (Hartree): -469.986833
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -1370.434475352
Atomization energy at 298.15 K (kcal/mol): -1377.638278672
Atomization enthalpy at 298.15 K (kcal/mol): -1385.342206665
Atomization free energy at 298.15 K (kcal/mol): -1274.580593075