Molecule SMILES: OC1(CCC(=O)C1)C#N
Rotational constants A, B, C (GHz): 2.57051, 1.27734, 1.17513
Dipole moment mu (Debye): 2.8572
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1105.3563
Zero-point vibrational energy (Hartree): 0.123338
Internal energy at 0 K (Hartree): -437.927087
Internal energy at 298.15 K (Hartree): -437.918676
Enthalpy at 298.15 K (Hartree): -437.917731
Free energy at 298.15 K (Hartree): -437.960334
Heat capacity at 298.15 K (cal/mol K): 31.451
Atomization energy at 0 K (kcal/mol): -1651.305621225
Atomization energy at 298.15 K (kcal/mol): -1660.248251984
Atomization enthalpy at 298.15 K (kcal/mol): -1669.137544478
Atomization free energy at 298.15 K (kcal/mol): -1542.4058268381