Molecule SMILES: C1CC2(CO1)CC=CC2
Rotational constants A, B, C (GHz): 3.5235, 1.24383, 1.19599
Dipole moment mu (Debye): 1.5568
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1138.4579
Zero-point vibrational energy (Hartree): 0.185054
Internal energy at 0 K (Hartree): -387.107269
Internal energy at 298.15 K (Hartree): -387.099338
Enthalpy at 298.15 K (Hartree): -387.098393
Free energy at 298.15 K (Hartree): -387.140221
Heat capacity at 298.15 K (cal/mol K): 30.941
Atomization energy at 0 K (kcal/mol): -2048.966232142
Atomization energy at 298.15 K (kcal/mol): -2062.654085959
Atomization enthalpy at 298.15 K (kcal/mol): -2074.508358478
Atomization free energy at 298.15 K (kcal/mol): -1907.018048761