Molecule SMILES: CC1(CO)CC(O)CO1
Rotational constants A, B, C (GHz): 3.06389, 1.16754, 1.07662
Dipole moment mu (Debye): 3.1018
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1215.888
Zero-point vibrational energy (Hartree): 0.181781
Internal energy at 0 K (Hartree): -461.367395
Internal energy at 298.15 K (Hartree): -461.357942
Enthalpy at 298.15 K (Hartree): -461.356997
Free energy at 298.15 K (Hartree): -461.401462
Heat capacity at 298.15 K (cal/mol K): 36.034
Atomization energy at 0 K (kcal/mol): -1938.8459327501
Atomization energy at 298.15 K (kcal/mol): -1951.5774628511
Atomization enthalpy at 298.15 K (kcal/mol): -1963.43173537
Atomization free energy at 298.15 K (kcal/mol): -1797.08537456