Molecule SMILES: CC1CC1OC1CC1O
Rotational constants A, B, C (GHz): 2.91711, 1.14036, 0.90473
Dipole moment mu (Debye): 1.8418
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1341.6641
Zero-point vibrational energy (Hartree): 0.18049
Internal energy at 0 K (Hartree): -424.174733
Internal energy at 298.15 K (Hartree): -424.165228
Enthalpy at 298.15 K (Hartree): -424.164284
Free energy at 298.15 K (Hartree): -424.209681
Heat capacity at 298.15 K (cal/mol K): 36.014
Atomization energy at 0 K (kcal/mol): -1954.6246465551
Atomization energy at 298.15 K (kcal/mol): -1967.3241736971
Atomization enthalpy at 298.15 K (kcal/mol): -1979.1790737251
Atomization free energy at 298.15 K (kcal/mol): -1813.672947466