Molecule SMILES: CC1CC2OC1C21CC1
Rotational constants A, B, C (GHz): 2.50119, 1.66906, 1.33021
Dipole moment mu (Debye): 1.6667
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1068.6634
Zero-point vibrational energy (Hartree): 0.183664
Internal energy at 0 K (Hartree): -387.052918
Internal energy at 298.15 K (Hartree): -387.045023
Enthalpy at 298.15 K (Hartree): -387.044079
Free energy at 298.15 K (Hartree): -387.084844
Heat capacity at 298.15 K (cal/mol K): 32.172
Atomization energy at 0 K (kcal/mol): -2014.860490483
Atomization energy at 298.15 K (kcal/mol): -2028.5709346241
Atomization enthalpy at 298.15 K (kcal/mol): -2040.425834652
Atomization free energy at 298.15 K (kcal/mol): -1872.268482868