Molecule SMILES: C1CC2C3C=CCC23C1
Rotational constants A, B, C (GHz): 3.65163, 1.43484, 1.22465
Dipole moment mu (Debye): 0.3533
Isotropic polarizability alpha (Bohr^3): 86.78
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1088.1194
Zero-point vibrational energy (Hartree): 0.18629
Internal energy at 0 K (Hartree): -349.974918
Internal energy at 298.15 K (Hartree): -349.967811
Enthalpy at 298.15 K (Hartree): -349.966867
Free energy at 298.15 K (Hartree): -350.005957
Heat capacity at 298.15 K (cal/mol K): 30.033
Atomization energy at 0 K (kcal/mol): -2102.590641246
Atomization energy at 298.15 K (kcal/mol): -2116.7961899881
Atomization enthalpy at 298.15 K (kcal/mol): -2128.651090016
Atomization free energy at 298.15 K (kcal/mol): -1959.6980568201