Molecule SMILES: CC1(C=CC2(O1)CC2)C
Rotational constants A, B, C (GHz): 3.17356, 1.22703, 1.19921
Dipole moment mu (Debye): 1.2038
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1189.4408
Zero-point vibrational energy (Hartree): 0.180575
Internal energy at 0 K (Hartree): -387.092527
Internal energy at 298.15 K (Hartree): -387.0835
Enthalpy at 298.15 K (Hartree): -387.082556
Free energy at 298.15 K (Hartree): -387.125988
Heat capacity at 298.15 K (cal/mol K): 35.562
Atomization energy at 0 K (kcal/mol): -2039.7154944641
Atomization energy at 298.15 K (kcal/mol): -2052.715598417
Atomization enthalpy at 298.15 K (kcal/mol): -2064.570498445
Atomization free energy at 298.15 K (kcal/mol): -1898.086713164