Molecule SMILES: CC(CO)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.56675, 1.10289, 0.89189
Dipole moment mu (Debye): 1.7294
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1356.0284
Zero-point vibrational energy (Hartree): 0.179534
Internal energy at 0 K (Hartree): -461.327846
Internal energy at 298.15 K (Hartree): -461.317308
Enthalpy at 298.15 K (Hartree): -461.316363
Free energy at 298.15 K (Hartree): -461.36386
Heat capacity at 298.15 K (cal/mol K): 39.351
Atomization energy at 0 K (kcal/mol): -1914.0285793091
Atomization energy at 298.15 K (kcal/mol): -1926.0792621451
Atomization enthalpy at 298.15 K (kcal/mol): -1937.9335346641
Atomization free energy at 298.15 K (kcal/mol): -1773.489781142