Molecule SMILES: CC1CC(=O)C1(C)O
Rotational constants A, B, C (GHz): 2.72858, 1.92007, 1.4859
Dipole moment mu (Debye): 2.1982
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 929.9759
Zero-point vibrational energy (Hartree): 0.1507
Internal energy at 0 K (Hartree): -384.953708
Internal energy at 298.15 K (Hartree): -384.944641
Enthalpy at 298.15 K (Hartree): -384.943697
Free energy at 298.15 K (Hartree): -384.987189
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -1720.1201406921
Atomization energy at 298.15 K (kcal/mol): -1730.428231035
Atomization enthalpy at 298.15 K (kcal/mol): -1740.504770557
Atomization free energy at 298.15 K (kcal/mol): -1600.745966077