Molecule SMILES: OC1CCC1CC#N
Rotational constants A, B, C (GHz): 4.02647, 1.30513, 1.07758
Dipole moment mu (Debye): 5.1849
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1080.0617
Zero-point vibrational energy (Hartree): 0.142258
Internal energy at 0 K (Hartree): -363.86631
Internal energy at 298.15 K (Hartree): -363.858129
Enthalpy at 298.15 K (Hartree): -363.857185
Free energy at 298.15 K (Hartree): -363.899275
Heat capacity at 298.15 K (cal/mol K): 29.713
Atomization energy at 0 K (kcal/mol): -1653.3487905291
Atomization energy at 298.15 K (kcal/mol): -1663.3243011021
Atomization enthalpy at 298.15 K (kcal/mol): -1672.807844619
Atomization free energy at 298.15 K (kcal/mol): -1540.2842189091