Molecule SMILES: OCC12CC1COCC2
Rotational constants A, B, C (GHz): 3.08619, 1.22261, 1.03565
Dipole moment mu (Debye): 1.6156
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1218.2233
Zero-point vibrational energy (Hartree): 0.184018
Internal energy at 0 K (Hartree): -424.210166
Internal energy at 298.15 K (Hartree): -424.201581
Enthalpy at 298.15 K (Hartree): -424.200637
Free energy at 298.15 K (Hartree): -424.243271
Heat capacity at 298.15 K (cal/mol K): 33.302
Atomization energy at 0 K (kcal/mol): -1976.8591729521
Atomization energy at 298.15 K (kcal/mol): -1990.1360083741
Atomization enthalpy at 298.15 K (kcal/mol): -2001.990908402
Atomization free energy at 298.15 K (kcal/mol): -1834.750974776