Molecule SMILES: CC(C)C(CO)CO
Rotational constants A, B, C (GHz): 1.89944, 1.58013, 1.1056
Dipole moment mu (Debye): 2.011
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1208.8146
Zero-point vibrational energy (Hartree): 0.198167
Internal energy at 0 K (Hartree): -387.334267
Internal energy at 298.15 K (Hartree): -387.323816
Enthalpy at 298.15 K (Hartree): -387.322871
Free energy at 298.15 K (Hartree): -387.369354
Heat capacity at 298.15 K (cal/mol K): 37.794
Atomization energy at 0 K (kcal/mol): -1958.2390983951
Atomization energy at 298.15 K (kcal/mol): -1971.2329272581
Atomization enthalpy at 298.15 K (kcal/mol): -1983.680823291
Atomization free energy at 298.15 K (kcal/mol): -1813.13077969