Molecule SMILES: CC1CC1OC1COC1
Rotational constants A, B, C (GHz): 3.8088, 0.86476, 0.82097
Dipole moment mu (Debye): 2.1013
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1493.2374
Zero-point vibrational energy (Hartree): 0.181253
Internal energy at 0 K (Hartree): -424.176506
Internal energy at 298.15 K (Hartree): -424.16713
Enthalpy at 298.15 K (Hartree): -424.166185
Free energy at 298.15 K (Hartree): -424.211942
Heat capacity at 298.15 K (cal/mol K): 33.989
Atomization energy at 0 K (kcal/mol): -1955.7372200121
Atomization energy at 298.15 K (kcal/mol): -1968.517695815
Atomization enthalpy at 298.15 K (kcal/mol): -1980.371968334
Atomization free energy at 298.15 K (kcal/mol): -1815.0917453151