Molecule SMILES: OC1CC1CC(=O)C#N
Rotational constants A, B, C (GHz): 3.56367, 0.85765, 0.7347
Dipole moment mu (Debye): 4.567
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1473.5169
Zero-point vibrational energy (Hartree): 0.121933
Internal energy at 0 K (Hartree): -437.88265
Internal energy at 298.15 K (Hartree): -437.873399
Enthalpy at 298.15 K (Hartree): -437.872455
Free energy at 298.15 K (Hartree): -437.918014
Heat capacity at 298.15 K (cal/mol K): 32.514
Atomization energy at 0 K (kcal/mol): -1623.4210037921
Atomization energy at 298.15 K (kcal/mol): -1631.8365269911
Atomization enthalpy at 298.15 K (kcal/mol): -1640.726446994
Atomization free energy at 298.15 K (kcal/mol): -1515.8496459581