Molecule SMILES: CN=C1ON=C(N)C=C1
Rotational constants A, B, C (GHz): 4.73095, 1.08274, 0.88692
Dipole moment mu (Debye): 3.9439
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 1272.3535
Zero-point vibrational energy (Hartree): 0.12421
Internal energy at 0 K (Hartree): -434.048982
Internal energy at 298.15 K (Hartree): -434.040531
Enthalpy at 298.15 K (Hartree): -434.039587
Free energy at 298.15 K (Hartree): -434.082217
Heat capacity at 298.15 K (cal/mol K): 31.289
Atomization energy at 0 K (kcal/mol): -1566.920720941
Atomization energy at 298.15 K (kcal/mol): -1575.837623831
Atomization enthalpy at 298.15 K (kcal/mol): -1584.727543834
Atomization free energy at 298.15 K (kcal/mol): -1457.65320628