Molecule SMILES: CC1CC2(C)CC12O
Rotational constants A, B, C (GHz): 2.99451, 1.84889, 1.45551
Dipole moment mu (Debye): 1.0296
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 969.3101
Zero-point vibrational energy (Hartree): 0.175637
Internal energy at 0 K (Hartree): -348.984135
Internal energy at 298.15 K (Hartree): -348.975428
Enthalpy at 298.15 K (Hartree): -348.974484
Free energy at 298.15 K (Hartree): -349.016516
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -1875.546589884
Atomization energy at 298.15 K (kcal/mol): -1887.8583164641
Atomization enthalpy at 298.15 K (kcal/mol): -1899.120847996
Atomization free energy at 298.15 K (kcal/mol): -1742.3672172691