Molecule SMILES: CC1C=CC23CC12CC3
Rotational constants A, B, C (GHz): 2.8403, 1.64076, 1.37253
Dipole moment mu (Debye): 0.3173
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1047.8984
Zero-point vibrational energy (Hartree): 0.184263
Internal energy at 0 K (Hartree): -349.927164
Internal energy at 298.15 K (Hartree): -349.919437
Enthalpy at 298.15 K (Hartree): -349.918493
Free energy at 298.15 K (Hartree): -349.958764
Heat capacity at 298.15 K (cal/mol K): 31.956
Atomization energy at 0 K (kcal/mol): -2072.62457646
Atomization energy at 298.15 K (kcal/mol): -2086.4410696221
Atomization enthalpy at 298.15 K (kcal/mol): -2098.29596965
Atomization free energy at 298.15 K (kcal/mol): -1930.084024583