Molecule SMILES: CN=C1C(=NO)C=CN1
Rotational constants A, B, C (GHz): 2.86377, 1.29184, 0.89555
Dipole moment mu (Debye): 3.1987
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1442
Electronic spatial extent r2 (Bohr^2): 1250.4186
Zero-point vibrational energy (Hartree): 0.123772
Internal energy at 0 K (Hartree): -434.038497
Internal energy at 298.15 K (Hartree): -434.029678
Enthalpy at 298.15 K (Hartree): -434.028734
Free energy at 298.15 K (Hartree): -434.072132
Heat capacity at 298.15 K (cal/mol K): 31.952
Atomization energy at 0 K (kcal/mol): -1560.341289076
Atomization energy at 298.15 K (kcal/mol): -1569.027268654
Atomization enthalpy at 298.15 K (kcal/mol): -1577.917188657
Atomization free energy at 298.15 K (kcal/mol): -1451.324778015