Molecule SMILES: CC(C)(CO)C1(C)CO1
Rotational constants A, B, C (GHz): 2.3805, 1.20798, 1.13793
Dipole moment mu (Debye): 1.428
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1255.3852
Zero-point vibrational energy (Hartree): 0.20265
Internal energy at 0 K (Hartree): -425.406644
Internal energy at 298.15 K (Hartree): -425.395932
Enthalpy at 298.15 K (Hartree): -425.394988
Free energy at 298.15 K (Hartree): -425.441903
Heat capacity at 298.15 K (cal/mol K): 40.473
Atomization energy at 0 K (kcal/mol): -2099.80826634
Atomization energy at 298.15 K (kcal/mol): -2113.5274956071
Atomization enthalpy at 298.15 K (kcal/mol): -2126.5683876451
Atomization free energy at 298.15 K (kcal/mol): -1945.6807607781