Molecule SMILES: OC1CC1C(=O)C#N
Rotational constants A, B, C (GHz): 4.49972, 1.35224, 1.23191
Dipole moment mu (Debye): 3.8759
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0921
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 959.4142
Zero-point vibrational energy (Hartree): 0.09439
Internal energy at 0 K (Hartree): -398.602155
Internal energy at 298.15 K (Hartree): -398.594703
Enthalpy at 298.15 K (Hartree): -398.593759
Free energy at 298.15 K (Hartree): -398.634178
Heat capacity at 298.15 K (cal/mol K): 26.971
Atomization energy at 0 K (kcal/mol): -1351.598537699
Atomization energy at 298.15 K (kcal/mol): -1358.476663848
Atomization enthalpy at 298.15 K (kcal/mol): -1365.588223345
Atomization free energy at 298.15 K (kcal/mol): -1264.4287524731