Molecule SMILES: CC1OC1(C)C(O)CO
Rotational constants A, B, C (GHz): 3.34771, 0.98909, 0.84957
Dipole moment mu (Debye): 2.8802
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1415.6
Zero-point vibrational energy (Hartree): 0.180153
Internal energy at 0 K (Hartree): -461.347272
Internal energy at 298.15 K (Hartree): -461.337112
Enthalpy at 298.15 K (Hartree): -461.336168
Free energy at 298.15 K (Hartree): -461.382061
Heat capacity at 298.15 K (cal/mol K): 37.928
Atomization energy at 0 K (kcal/mol): -1926.2185691431
Atomization energy at 298.15 K (kcal/mol): -1938.5064503811
Atomization enthalpy at 298.15 K (kcal/mol): -1950.361350409
Atomization free energy at 298.15 K (kcal/mol): -1784.9110724511