Molecule SMILES: CC1(C)C(O)CC1CO
Rotational constants A, B, C (GHz): 2.36929, 1.12729, 0.96098
Dipole moment mu (Debye): 0.5339
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1358.5894
Zero-point vibrational energy (Hartree): 0.203339
Internal energy at 0 K (Hartree): -425.413559
Internal energy at 298.15 K (Hartree): -425.402885
Enthalpy at 298.15 K (Hartree): -425.401941
Free energy at 298.15 K (Hartree): -425.448683
Heat capacity at 298.15 K (cal/mol K): 39.956
Atomization energy at 0 K (kcal/mol): -2104.1474910751
Atomization energy at 298.15 K (kcal/mol): -2117.8905656841
Atomization enthalpy at 298.15 K (kcal/mol): -2130.9314577221
Atomization free energy at 298.15 K (kcal/mol): -1949.935271798