Molecule SMILES: CC(C)C1(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.0337, 1.32976, 1.24153
Dipole moment mu (Debye): 1.1954
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1195.7501
Zero-point vibrational energy (Hartree): 0.179033
Internal energy at 0 K (Hartree): -461.3359
Internal energy at 298.15 K (Hartree): -461.325316
Enthalpy at 298.15 K (Hartree): -461.324372
Free energy at 298.15 K (Hartree): -461.370884
Heat capacity at 298.15 K (cal/mol K): 39.73
Atomization energy at 0 K (kcal/mol): -1919.0825367951
Atomization energy at 298.15 K (kcal/mol): -1931.104354217
Atomization enthalpy at 298.15 K (kcal/mol): -1942.959254245
Atomization free energy at 298.15 K (kcal/mol): -1777.897404358