Molecule SMILES: CC1(C)C(O)C1(C)CO
Rotational constants A, B, C (GHz): 2.04711, 1.28904, 1.09982
Dipole moment mu (Debye): 2.6594
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1283.5256
Zero-point vibrational energy (Hartree): 0.202394
Internal energy at 0 K (Hartree): -425.409709
Internal energy at 298.15 K (Hartree): -425.398519
Enthalpy at 298.15 K (Hartree): -425.397574
Free energy at 298.15 K (Hartree): -425.445008
Heat capacity at 298.15 K (cal/mol K): 41.628
Atomization energy at 0 K (kcal/mol): -2101.7315814251
Atomization energy at 298.15 K (kcal/mol): -2115.1508613901
Atomization enthalpy at 298.15 K (kcal/mol): -2128.1911259191
Atomization free energy at 298.15 K (kcal/mol): -1947.629176223