Molecule SMILES: OCC1CC2CC2O1
Rotational constants A, B, C (GHz): 4.12086, 1.55868, 1.40168
Dipole moment mu (Debye): 2.6487
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 939.6587
Zero-point vibrational energy (Hartree): 0.155144
Internal energy at 0 K (Hartree): -384.922971
Internal energy at 298.15 K (Hartree): -384.915631
Enthalpy at 298.15 K (Hartree): -384.914687
Free energy at 298.15 K (Hartree): -384.954911
Heat capacity at 298.15 K (cal/mol K): 28.243
Atomization energy at 0 K (kcal/mol): -1700.8323965591
Atomization energy at 298.15 K (kcal/mol): -1712.2241949451
Atomization enthalpy at 298.15 K (kcal/mol): -1722.300734467
Atomization free energy at 298.15 K (kcal/mol): -1580.491230575