Molecule SMILES: CC1CC1(O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.4468, 1.22177, 1.1703
Dipole moment mu (Debye): 2.1662
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1253.8641
Zero-point vibrational energy (Hartree): 0.201718
Internal energy at 0 K (Hartree): -425.421102
Internal energy at 298.15 K (Hartree): -425.410189
Enthalpy at 298.15 K (Hartree): -425.409245
Free energy at 298.15 K (Hartree): -425.455914
Heat capacity at 298.15 K (cal/mol K): 41.923
Atomization energy at 0 K (kcal/mol): -2108.8807914621
Atomization energy at 298.15 K (kcal/mol): -2122.47389142
Atomization enthalpy at 298.15 K (kcal/mol): -2135.514783458
Atomization free energy at 298.15 K (kcal/mol): -1954.472789377