Molecule SMILES: CC1(O)CC(O)C(O)C1
Rotational constants A, B, C (GHz): 2.62111, 1.23373, 1.07408
Dipole moment mu (Debye): 2.8407
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1220.5835
Zero-point vibrational energy (Hartree): 0.18164
Internal energy at 0 K (Hartree): -461.374155
Internal energy at 298.15 K (Hartree): -461.36474
Enthalpy at 298.15 K (Hartree): -461.363796
Free energy at 298.15 K (Hartree): -461.407817
Heat capacity at 298.15 K (cal/mol K): 37.137
Atomization energy at 0 K (kcal/mol): -1943.0878935901
Atomization energy at 298.15 K (kcal/mol): -1955.843269033
Atomization enthalpy at 298.15 K (kcal/mol): -1967.698169061
Atomization free energy at 298.15 K (kcal/mol): -1801.0731942551