Molecule SMILES: OC12COC1C1OCC21
Rotational constants A, B, C (GHz): 2.78483, 1.74602, 1.46273
Dipole moment mu (Debye): 3.2921
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 933.8017
Zero-point vibrational energy (Hartree): 0.135939
Internal energy at 0 K (Hartree): -458.880379
Internal energy at 298.15 K (Hartree): -458.873034
Enthalpy at 298.15 K (Hartree): -458.87209
Free energy at 298.15 K (Hartree): -458.912818
Heat capacity at 298.15 K (cal/mol K): 28.606
Atomization energy at 0 K (kcal/mol): -1633.9242494341
Atomization energy at 298.15 K (kcal/mol): -1644.4243575311
Atomization enthalpy at 298.15 K (kcal/mol): -1653.9072735391
Atomization free energy at 298.15 K (kcal/mol): -1517.8840301361