Molecule SMILES: OCC12COC1CCC2
Rotational constants A, B, C (GHz): 2.65164, 1.41435, 1.17256
Dipole moment mu (Debye): 2.3132
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1139.4607
Zero-point vibrational energy (Hartree): 0.183981
Internal energy at 0 K (Hartree): -424.220606
Internal energy at 298.15 K (Hartree): -424.212152
Enthalpy at 298.15 K (Hartree): -424.211208
Free energy at 298.15 K (Hartree): -424.253647
Heat capacity at 298.15 K (cal/mol K): 32.693
Atomization energy at 0 K (kcal/mol): -1983.410366912
Atomization energy at 298.15 K (kcal/mol): -1996.7694060131
Atomization enthalpy at 298.15 K (kcal/mol): -2008.624306041
Atomization free energy at 298.15 K (kcal/mol): -1841.2620081601