Molecule SMILES: c1c(=O)cnoc1C#N
Rotational constants A, B, C (GHz): 3.71877, 1.24574, 0.93315
Dipole moment mu (Debye): 1.2119
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.1077
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 1111.3217
Zero-point vibrational energy (Hartree): 0.065898
Internal energy at 0 K (Hartree): -451.536752
Internal energy at 298.15 K (Hartree): -451.529772
Enthalpy at 298.15 K (Hartree): -451.528828
Free energy at 298.15 K (Hartree): -451.568603
Heat capacity at 298.15 K (cal/mol K): 25.179
Atomization energy at 0 K (kcal/mol): -1258.447964194
Atomization energy at 298.15 K (kcal/mol): -1263.845169103
Atomization enthalpy at 298.15 K (kcal/mol): -1269.770109081
Atomization free energy at 298.15 K (kcal/mol): -1181.791464754