Molecule SMILES: COC12CC3C1CCC23
Rotational constants A, B, C (GHz): 2.7196, 1.59994, 1.35129
Dipole moment mu (Debye): 0.9918
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0959
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 1063.6816
Zero-point vibrational energy (Hartree): 0.184236
Internal energy at 0 K (Hartree): -387.053701
Internal energy at 298.15 K (Hartree): -387.045812
Enthalpy at 298.15 K (Hartree): -387.044867
Free energy at 298.15 K (Hartree): -387.086119
Heat capacity at 298.15 K (cal/mol K): 31.206
Atomization energy at 0 K (kcal/mol): -2015.35183003
Atomization energy at 298.15 K (kcal/mol): -2029.066039225
Atomization enthalpy at 298.15 K (kcal/mol): -2040.920311744
Atomization free energy at 298.15 K (kcal/mol): -1873.068556843