Molecule SMILES: CC1C2CC1(O)C(C)=C2
Rotational constants A, B, C (GHz): 2.55144, 1.57583, 1.25428
Dipole moment mu (Debye): 1.1148
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1112.9482
Zero-point vibrational energy (Hartree): 0.18156
Internal energy at 0 K (Hartree): -387.067655
Internal energy at 298.15 K (Hartree): -387.058591
Enthalpy at 298.15 K (Hartree): -387.057647
Free energy at 298.15 K (Hartree): -387.100686
Heat capacity at 298.15 K (cal/mol K): 35.459
Atomization energy at 0 K (kcal/mol): -2024.1080906161
Atomization energy at 298.15 K (kcal/mol): -2037.084976736
Atomization enthalpy at 298.15 K (kcal/mol): -2048.939876764
Atomization free energy at 298.15 K (kcal/mol): -1882.2094804461