Molecule SMILES: CC1CC2CC2(O1)C#N
Rotational constants A, B, C (GHz): 3.13051, 1.27129, 1.06179
Dipole moment mu (Debye): 4.8792
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1172.5054
Zero-point vibrational energy (Hartree): 0.147938
Internal energy at 0 K (Hartree): -401.958032
Internal energy at 298.15 K (Hartree): -401.949851
Enthalpy at 298.15 K (Hartree): -401.948906
Free energy at 298.15 K (Hartree): -401.990817
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1807.0571200791
Atomization energy at 298.15 K (kcal/mol): -1817.9218109051
Atomization enthalpy at 298.15 K (kcal/mol): -1827.997095409
Atomization free energy at 298.15 K (kcal/mol): -1684.7524784341