Molecule SMILES: CC1OC1C1COC1C
Rotational constants A, B, C (GHz): 3.03176, 1.08008, 0.8877
Dipole moment mu (Debye): 1.9926
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1372.0939
Zero-point vibrational energy (Hartree): 0.181064
Internal energy at 0 K (Hartree): -424.190868
Internal energy at 298.15 K (Hartree): -424.181299
Enthalpy at 298.15 K (Hartree): -424.180355
Free energy at 298.15 K (Hartree): -424.226213
Heat capacity at 298.15 K (cal/mol K): 34.64
Atomization energy at 0 K (kcal/mol): -1964.7495042701
Atomization energy at 298.15 K (kcal/mol): -1977.4088708361
Atomization enthalpy at 298.15 K (kcal/mol): -1989.263770864
Atomization free energy at 298.15 K (kcal/mol): -1824.046926254