Molecule SMILES: CC1OC1CC1COC1
Rotational constants A, B, C (GHz): 3.7909, 0.82301, 0.80295
Dipole moment mu (Debye): 3.1648
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1528.3523
Zero-point vibrational energy (Hartree): 0.181535
Internal energy at 0 K (Hartree): -424.184841
Internal energy at 298.15 K (Hartree): -424.175346
Enthalpy at 298.15 K (Hartree): -424.174402
Free energy at 298.15 K (Hartree): -424.221012
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1960.9675075271
Atomization energy at 298.15 K (kcal/mol): -1973.673309759
Atomization enthalpy at 298.15 K (kcal/mol): -1985.528209787
Atomization free energy at 298.15 K (kcal/mol): -1820.7832519451