Molecule SMILES: OCC1OC1C1CC1O
Rotational constants A, B, C (GHz): 4.16806, 0.8046, 0.73135
Dipole moment mu (Debye): 3.5432
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1545.9139
Zero-point vibrational energy (Hartree): 0.157649
Internal energy at 0 K (Hartree): -460.108594
Internal energy at 298.15 K (Hartree): -460.099172
Enthalpy at 298.15 K (Hartree): -460.098228
Free energy at 298.15 K (Hartree): -460.143819
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -1776.7885959551
Atomization energy at 298.15 K (kcal/mol): -1787.7624733471
Atomization enthalpy at 298.15 K (kcal/mol): -1798.431381365
Atomization free energy at 298.15 K (kcal/mol): -1649.1256549591