Molecule SMILES: CC1COC1CC1CO1
Rotational constants A, B, C (GHz): 3.59818, 0.88107, 0.7809
Dipole moment mu (Debye): 2.5639
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1521.539
Zero-point vibrational energy (Hartree): 0.1815
Internal energy at 0 K (Hartree): -424.185158
Internal energy at 298.15 K (Hartree): -424.175686
Enthalpy at 298.15 K (Hartree): -424.174742
Free energy at 298.15 K (Hartree): -424.22289
Heat capacity at 298.15 K (cal/mol K): 33.803
Atomization energy at 0 K (kcal/mol): -1961.1664278801
Atomization energy at 298.15 K (kcal/mol): -1973.886662819
Atomization enthalpy at 298.15 K (kcal/mol): -1985.741562847
Atomization free energy at 298.15 K (kcal/mol): -1821.961713847