Molecule SMILES: CC1C2CC1OCC2
Rotational constants A, B, C (GHz): 3.62657, 1.88592, 1.67658
Dipole moment mu (Debye): 1.3999
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 884.4176
Zero-point vibrational energy (Hartree): 0.179614
Internal energy at 0 K (Hartree): -348.994647
Internal energy at 298.15 K (Hartree): -348.987562
Enthalpy at 298.15 K (Hartree): -348.986618
Free energy at 298.15 K (Hartree): -349.02542
Heat capacity at 298.15 K (cal/mol K): 28.673
Atomization energy at 0 K (kcal/mol): -1882.142964492
Atomization energy at 298.15 K (kcal/mol): -1895.4725106701
Atomization enthalpy at 298.15 K (kcal/mol): -1906.735042202
Atomization free energy at 298.15 K (kcal/mol): -1747.9545574051