Molecule SMILES: C1C(=NO)C(=CN1)C#N
Rotational constants A, B, C (GHz): 2.32133, 1.66873, 0.97789
Dipole moment mu (Debye): 6.4348
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1113.7545
Zero-point vibrational energy (Hartree): 0.101894
Internal energy at 0 K (Hartree): -432.851568
Internal energy at 298.15 K (Hartree): -432.843422
Enthalpy at 298.15 K (Hartree): -432.842478
Free energy at 298.15 K (Hartree): -432.884402
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1443.384279129
Atomization energy at 298.15 K (kcal/mol): -1450.715466776
Atomization enthalpy at 298.15 K (kcal/mol): -1458.419394769
Atomization free energy at 298.15 K (kcal/mol): -1347.236095131