Molecule SMILES: CC1OCC11CC1O
Rotational constants A, B, C (GHz): 3.10875, 1.71144, 1.45295
Dipole moment mu (Debye): 2.9015
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 942.9014
Zero-point vibrational energy (Hartree): 0.15239
Internal energy at 0 K (Hartree): -384.89968
Internal energy at 298.15 K (Hartree): -384.891453
Enthalpy at 298.15 K (Hartree): -384.890509
Free energy at 298.15 K (Hartree): -384.932261
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1686.21708444
Atomization energy at 298.15 K (kcal/mol): -1697.052282343
Atomization enthalpy at 298.15 K (kcal/mol): -1707.128821865
Atomization free energy at 298.15 K (kcal/mol): -1566.278151725