Molecule SMILES: CC12CC1C1CC2C1O
Rotational constants A, B, C (GHz): 2.31648, 1.96319, 1.46986
Dipole moment mu (Debye): 1.3879
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 995.7701
Zero-point vibrational energy (Hartree): 0.184663
Internal energy at 0 K (Hartree): -387.055099
Internal energy at 298.15 K (Hartree): -387.047496
Enthalpy at 298.15 K (Hartree): -387.046551
Free energy at 298.15 K (Hartree): -387.086392
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -2016.229087612
Atomization energy at 298.15 K (kcal/mol): -2030.1227643811
Atomization enthalpy at 298.15 K (kcal/mol): -2041.9770369
Atomization free energy at 298.15 K (kcal/mol): -1873.2398668001