Molecule SMILES: CC1C2C3CC1CC23O
Rotational constants A, B, C (GHz): 3.04644, 1.48015, 1.38023
Dipole moment mu (Debye): 1.2952
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1050.8523
Zero-point vibrational energy (Hartree): 0.184878
Internal energy at 0 K (Hartree): -387.103076
Internal energy at 298.15 K (Hartree): -387.095423
Enthalpy at 298.15 K (Hartree): -387.094479
Free energy at 298.15 K (Hartree): -387.134502
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -2046.3350869051
Atomization energy at 298.15 K (kcal/mol): -2060.1973882241
Atomization enthalpy at 298.15 K (kcal/mol): -2072.052288252
Atomization free energy at 298.15 K (kcal/mol): -1903.4293247901