Molecule SMILES: CC1C2COC1C2CO
Rotational constants A, B, C (GHz): 2.97731, 1.18508, 1.07243
Dipole moment mu (Debye): 2.2891
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1230.8573
Zero-point vibrational energy (Hartree): 0.183364
Internal energy at 0 K (Hartree): -424.194324
Internal energy at 298.15 K (Hartree): -424.185664
Enthalpy at 298.15 K (Hartree): -424.18472
Free energy at 298.15 K (Hartree): -424.2277
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1966.9181753741
Atomization energy at 298.15 K (kcal/mol): -1980.147947621
Atomization enthalpy at 298.15 K (kcal/mol): -1992.0028476491
Atomization free energy at 298.15 K (kcal/mol): -1824.9800321371