Molecule SMILES: CC1CC=CC2(CC2)O1
Rotational constants A, B, C (GHz): 2.69486, 1.46078, 1.06165
Dipole moment mu (Debye): 0.9256
Isotropic polarizability alpha (Bohr^3): 86.39
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1202.155
Zero-point vibrational energy (Hartree): 0.182723
Internal energy at 0 K (Hartree): -387.093646
Internal energy at 298.15 K (Hartree): -387.085202
Enthalpy at 298.15 K (Hartree): -387.084258
Free energy at 298.15 K (Hartree): -387.126324
Heat capacity at 298.15 K (cal/mol K): 33.72
Atomization energy at 0 K (kcal/mol): -2040.417677035
Atomization energy at 298.15 K (kcal/mol): -2053.7836187351
Atomization enthalpy at 298.15 K (kcal/mol): -2065.638518763
Atomization free energy at 298.15 K (kcal/mol): -1898.2975561881