Molecule SMILES: c1cnoc1C(=O)C#N
Rotational constants A, B, C (GHz): 3.67921, 1.28409, 0.95187
Dipole moment mu (Debye): 4.5079
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.3054
LUMO energy (Hartree): -0.1253
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1097.7434
Zero-point vibrational energy (Hartree): 0.066001
Internal energy at 0 K (Hartree): -451.548305
Internal energy at 298.15 K (Hartree): -451.541132
Enthalpy at 298.15 K (Hartree): -451.540188
Free energy at 298.15 K (Hartree): -451.580817
Heat capacity at 298.15 K (cal/mol K): 24.867
Atomization energy at 0 K (kcal/mol): -1265.6975756711
Atomization energy at 298.15 K (kcal/mol): -1270.9736713431
Atomization enthalpy at 298.15 K (kcal/mol): -1276.898611321
Atomization free energy at 298.15 K (kcal/mol): -1189.4558596801