Molecule SMILES: OCC1CC1(CO)CO
Rotational constants A, B, C (GHz): 2.92555, 0.91504, 0.79216
Dipole moment mu (Debye): 2.8438
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1487.6317
Zero-point vibrational energy (Hartree): 0.180981
Internal energy at 0 K (Hartree): -461.3279
Internal energy at 298.15 K (Hartree): -461.317478
Enthalpy at 298.15 K (Hartree): -461.316534
Free energy at 298.15 K (Hartree): -461.363463
Heat capacity at 298.15 K (cal/mol K): 37.934
Atomization energy at 0 K (kcal/mol): -1914.0624647951
Atomization energy at 298.15 K (kcal/mol): -1926.1859386751
Atomization enthalpy at 298.15 K (kcal/mol): -1938.040838703
Atomization free energy at 298.15 K (kcal/mol): -1773.2406600691