Molecule SMILES: CC1CC1C1=COC=C1
Rotational constants A, B, C (GHz): 3.54158, 1.07673, 1.01761
Dipole moment mu (Debye): 0.8441
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1253.5824
Zero-point vibrational energy (Hartree): 0.160233
Internal energy at 0 K (Hartree): -385.907399
Internal energy at 298.15 K (Hartree): -385.899163
Enthalpy at 298.15 K (Hartree): -385.898219
Free energy at 298.15 K (Hartree): -385.941009
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1923.8886282261
Atomization energy at 298.15 K (kcal/mol): -1935.6079863101
Atomization enthalpy at 298.15 K (kcal/mol): -1946.276894328
Atomization free energy at 298.15 K (kcal/mol): -1795.7243075391