Molecule SMILES: CC1CC(C)(O)C1(C)C
Rotational constants A, B, C (GHz): 2.05167, 1.39476, 1.2802
Dipole moment mu (Debye): 1.2966
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1232.4844
Zero-point vibrational energy (Hartree): 0.2258
Internal energy at 0 K (Hartree): -389.497921
Internal energy at 298.15 K (Hartree): -389.487095
Enthalpy at 298.15 K (Hartree): -389.486151
Free energy at 298.15 K (Hartree): -389.532263
Heat capacity at 298.15 K (cal/mol K): 42.374
Atomization energy at 0 K (kcal/mol): -2293.4186381821
Atomization energy at 298.15 K (kcal/mol): -2308.8440644201
Atomization enthalpy at 298.15 K (kcal/mol): -2323.070948468
Atomization free energy at 298.15 K (kcal/mol): -2125.6007687671