Molecule SMILES: OCC(O)C1CC1CO
Rotational constants A, B, C (GHz): 3.38926, 0.78418, 0.70348
Dipole moment mu (Debye): 1.8993
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1629.2876
Zero-point vibrational energy (Hartree): 0.180946
Internal energy at 0 K (Hartree): -461.330618
Internal energy at 298.15 K (Hartree): -461.320214
Enthalpy at 298.15 K (Hartree): -461.319269
Free energy at 298.15 K (Hartree): -461.366651
Heat capacity at 298.15 K (cal/mol K): 37.745
Atomization energy at 0 K (kcal/mol): -1915.7680342571
Atomization energy at 298.15 K (kcal/mol): -1927.9028032991
Atomization enthalpy at 298.15 K (kcal/mol): -1939.757075818
Atomization free energy at 298.15 K (kcal/mol): -1775.241158761