Molecule SMILES: c1cnoc(=O)c1C#N
Rotational constants A, B, C (GHz): 3.2338, 1.50265, 1.02593
Dipole moment mu (Debye): 5.3364
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2951
LUMO energy (Hartree): -0.1301
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1025.986
Zero-point vibrational energy (Hartree): 0.066181
Internal energy at 0 K (Hartree): -451.554524
Internal energy at 298.15 K (Hartree): -451.547564
Enthalpy at 298.15 K (Hartree): -451.54662
Free energy at 298.15 K (Hartree): -451.586374
Heat capacity at 298.15 K (cal/mol K): 25.036
Atomization energy at 0 K (kcal/mol): -1269.6000541421
Atomization energy at 298.15 K (kcal/mol): -1275.0098092311
Atomization enthalpy at 298.15 K (kcal/mol): -1280.9347492091
Atomization free energy at 298.15 K (kcal/mol): -1192.942927193