Molecule SMILES: OCC(O)CC1(O)CC1
Rotational constants A, B, C (GHz): 3.77462, 0.82904, 0.7942
Dipole moment mu (Debye): 2.3284
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1514.6057
Zero-point vibrational energy (Hartree): 0.180846
Internal energy at 0 K (Hartree): -461.33863
Internal energy at 298.15 K (Hartree): -461.328683
Enthalpy at 298.15 K (Hartree): -461.327739
Free energy at 298.15 K (Hartree): -461.373724
Heat capacity at 298.15 K (cal/mol K): 37.622
Atomization energy at 0 K (kcal/mol): -1920.7956363651
Atomization energy at 298.15 K (kcal/mol): -1933.2171770201
Atomization enthalpy at 298.15 K (kcal/mol): -1945.072077048
Atomization free energy at 298.15 K (kcal/mol): -1779.679529918