Molecule SMILES: CC(C)C1(C)C(O)C1O
Rotational constants A, B, C (GHz): 1.96374, 1.31133, 1.25317
Dipole moment mu (Debye): 2.0107
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1237.7802
Zero-point vibrational energy (Hartree): 0.202924
Internal energy at 0 K (Hartree): -425.409334
Internal energy at 298.15 K (Hartree): -425.398515
Enthalpy at 298.15 K (Hartree): -425.397571
Free energy at 298.15 K (Hartree): -425.444588
Heat capacity at 298.15 K (cal/mol K): 40.818
Atomization energy at 0 K (kcal/mol): -2101.4962655501
Atomization energy at 298.15 K (kcal/mol): -2115.1483513541
Atomization enthalpy at 298.15 K (kcal/mol): -2128.1892433921
Atomization free energy at 298.15 K (kcal/mol): -1947.3656224431