Molecule SMILES: N=C1C=C(ON=N1)C=O
Rotational constants A, B, C (GHz): 4.03982, 1.17664, 0.91124
Dipole moment mu (Debye): 2.1401
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.1062
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1152.6954
Zero-point vibrational energy (Hartree): 0.075234
Internal energy at 0 K (Hartree): -468.757921
Internal energy at 298.15 K (Hartree): -468.750157
Enthalpy at 298.15 K (Hartree): -468.749213
Free energy at 298.15 K (Hartree): -468.790981
Heat capacity at 298.15 K (cal/mol K): 27.304
Atomization energy at 0 K (kcal/mol): -1248.286710957
Atomization energy at 298.15 K (kcal/mol): -1254.079874045
Atomization enthalpy at 298.15 K (kcal/mol): -1260.597810028
Atomization free energy at 298.15 K (kcal/mol): -1165.395282093