Molecule SMILES: CC12CC1CC2(C)O
Rotational constants A, B, C (GHz): 2.68511, 2.09144, 1.75687
Dipole moment mu (Debye): 1.0503
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 892.3058
Zero-point vibrational energy (Hartree): 0.175565
Internal energy at 0 K (Hartree): -348.984822
Internal energy at 298.15 K (Hartree): -348.976335
Enthalpy at 298.15 K (Hartree): -348.975391
Free energy at 298.15 K (Hartree): -349.016745
Heat capacity at 298.15 K (cal/mol K): 33.37
Atomization energy at 0 K (kcal/mol): -1875.9776885671
Atomization energy at 298.15 K (kcal/mol): -1888.4274671271
Atomization enthalpy at 298.15 K (kcal/mol): -1899.689998659
Atomization free energy at 298.15 K (kcal/mol): -1742.5109168301