Molecule SMILES: CC12CC1C1(C)CC2O1
Rotational constants A, B, C (GHz): 2.97546, 1.52869, 1.40162
Dipole moment mu (Debye): 1.4813
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0986
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1055.8334
Zero-point vibrational energy (Hartree): 0.182702
Internal energy at 0 K (Hartree): -387.053701
Internal energy at 298.15 K (Hartree): -387.045618
Enthalpy at 298.15 K (Hartree): -387.044674
Free energy at 298.15 K (Hartree): -387.08555
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -2015.3518300301
Atomization energy at 298.15 K (kcal/mol): -2028.9443024791
Atomization enthalpy at 298.15 K (kcal/mol): -2040.799202507
Atomization free energy at 298.15 K (kcal/mol): -1872.7115042221