Molecule SMILES: CC12CC3C=CCC1C23
Rotational constants A, B, C (GHz): 3.18934, 1.57283, 1.29047
Dipole moment mu (Debye): 0.3792
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1063.4845
Zero-point vibrational energy (Hartree): 0.184889
Internal energy at 0 K (Hartree): -349.945839
Internal energy at 298.15 K (Hartree): -349.938224
Enthalpy at 298.15 K (Hartree): -349.93728
Free energy at 298.15 K (Hartree): -349.977374
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -2084.343307035
Atomization energy at 298.15 K (kcal/mol): -2098.2300812051
Atomization enthalpy at 298.15 K (kcal/mol): -2110.084981233
Atomization free energy at 298.15 K (kcal/mol): -1941.7619670731