Molecule SMILES: CC(C)(C)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.40223, 1.27963, 1.11064
Dipole moment mu (Debye): 2.0158
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1250.0202
Zero-point vibrational energy (Hartree): 0.203393
Internal energy at 0 K (Hartree): -425.410044
Internal energy at 298.15 K (Hartree): -425.399787
Enthalpy at 298.15 K (Hartree): -425.398843
Free energy at 298.15 K (Hartree): -425.444389
Heat capacity at 298.15 K (cal/mol K): 39.719
Atomization energy at 0 K (kcal/mol): -2101.9417969401
Atomization energy at 298.15 K (kcal/mol): -2115.9465428021
Atomization enthalpy at 298.15 K (kcal/mol): -2128.98743484
Atomization free energy at 298.15 K (kcal/mol): -1947.2407481521