Molecule SMILES: CC(C)C1(O)CC(O)C1
Rotational constants A, B, C (GHz): 2.29529, 1.22482, 1.14237
Dipole moment mu (Debye): 2.2418
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1262.6302
Zero-point vibrational energy (Hartree): 0.203232
Internal energy at 0 K (Hartree): -425.419248
Internal energy at 298.15 K (Hartree): -425.408863
Enthalpy at 298.15 K (Hartree): -425.407919
Free energy at 298.15 K (Hartree): -425.453814
Heat capacity at 298.15 K (cal/mol K): 39.899
Atomization energy at 0 K (kcal/mol): -2107.7173897761
Atomization energy at 298.15 K (kcal/mol): -2121.641814486
Atomization enthalpy at 298.15 K (kcal/mol): -2134.682706524
Atomization free energy at 298.15 K (kcal/mol): -1953.1550204771