Molecule SMILES: CC1OCC2CCC2O1
Rotational constants A, B, C (GHz): 3.01669, 1.44217, 1.21711
Dipole moment mu (Debye): 1.2175
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1117.5019
Zero-point vibrational energy (Hartree): 0.183938
Internal energy at 0 K (Hartree): -424.222498
Internal energy at 298.15 K (Hartree): -424.21428
Enthalpy at 298.15 K (Hartree): -424.213336
Free energy at 298.15 K (Hartree): -424.255858
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1984.59761394
Atomization energy at 298.15 K (kcal/mol): -1998.1047451651
Atomization enthalpy at 298.15 K (kcal/mol): -2009.959645193
Atomization free energy at 298.15 K (kcal/mol): -1842.6494305591