Molecule SMILES: OC1CCC(CC#N)C1
Rotational constants A, B, C (GHz): 3.18335, 0.99982, 0.94647
Dipole moment mu (Debye): 4.8181
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1317.6691
Zero-point vibrational energy (Hartree): 0.172278
Internal energy at 0 K (Hartree): -403.182683
Internal energy at 298.15 K (Hartree): -403.173737
Enthalpy at 298.15 K (Hartree): -403.172792
Free energy at 298.15 K (Hartree): -403.216963
Heat capacity at 298.15 K (cal/mol K): 33.422
Atomization energy at 0 K (kcal/mol): -1947.6850245241
Atomization energy at 298.15 K (kcal/mol): -1959.8467764531
Atomization enthalpy at 298.15 K (kcal/mol): -1971.108052967
Atomization free energy at 298.15 K (kcal/mol): -1812.9475470621