Molecule SMILES: CCC12CC(O1)C2C
Rotational constants A, B, C (GHz): 3.33655, 1.71973, 1.42463
Dipole moment mu (Debye): 1.6896
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 985.5027
Zero-point vibrational energy (Hartree): 0.175974
Internal energy at 0 K (Hartree): -348.95113
Internal energy at 298.15 K (Hartree): -348.942874
Enthalpy at 298.15 K (Hartree): -348.94193
Free energy at 298.15 K (Hartree): -348.983568
Heat capacity at 298.15 K (cal/mol K): 31.601
Atomization energy at 0 K (kcal/mol): -1854.835655339
Atomization energy at 298.15 K (kcal/mol): -1867.4303884781
Atomization enthalpy at 298.15 K (kcal/mol): -1878.69292001
Atomization free energy at 298.15 K (kcal/mol): -1721.6920507371