Molecule SMILES: OCC(O)CC1CC1O
Rotational constants A, B, C (GHz): 3.99884, 0.72697, 0.67077
Dipole moment mu (Debye): 3.8038
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1688.8819
Zero-point vibrational energy (Hartree): 0.180855
Internal energy at 0 K (Hartree): -461.333782
Internal energy at 298.15 K (Hartree): -461.32355
Enthalpy at 298.15 K (Hartree): -461.322605
Free energy at 298.15 K (Hartree): -461.369369
Heat capacity at 298.15 K (cal/mol K): 37.784
Atomization energy at 0 K (kcal/mol): -1917.7534727331
Atomization energy at 298.15 K (kcal/mol): -1929.9961733231
Atomization enthalpy at 298.15 K (kcal/mol): -1941.850445842
Atomization free energy at 298.15 K (kcal/mol): -1776.946728223