Molecule SMILES: OCC(O)CC1COC1
Rotational constants A, B, C (GHz): 4.77484, 0.70989, 0.64665
Dipole moment mu (Debye): 1.1646
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1709.2396
Zero-point vibrational energy (Hartree): 0.181675
Internal energy at 0 K (Hartree): -461.329754
Internal energy at 298.15 K (Hartree): -461.319946
Enthalpy at 298.15 K (Hartree): -461.319002
Free energy at 298.15 K (Hartree): -461.365411
Heat capacity at 298.15 K (cal/mol K): 35.416
Atomization energy at 0 K (kcal/mol): -1915.2258664811
Atomization energy at 298.15 K (kcal/mol): -1927.7346308871
Atomization enthalpy at 298.15 K (kcal/mol): -1939.589530915
Atomization free energy at 298.15 K (kcal/mol): -1774.463047601