Molecule SMILES: CC1OCC1C1CC1
Rotational constants A, B, C (GHz): 3.5996, 1.49226, 1.16565
Dipole moment mu (Debye): 1.7964
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1076.4107
Zero-point vibrational energy (Hartree): 0.177132
Internal energy at 0 K (Hartree): -348.974273
Internal energy at 298.15 K (Hartree): -348.965967
Enthalpy at 298.15 K (Hartree): -348.965023
Free energy at 298.15 K (Hartree): -349.007798
Heat capacity at 298.15 K (cal/mol K): 30.712
Atomization energy at 0 K (kcal/mol): -1869.358096126
Atomization energy at 298.15 K (kcal/mol): -1881.921453815
Atomization enthalpy at 298.15 K (kcal/mol): -1893.183985347
Atomization free energy at 298.15 K (kcal/mol): -1736.896593807