Molecule SMILES: C1CC23C=CC4C2CC134
Rotational constants A, B, C (GHz): 2.79013, 2.23273, 1.70437
Dipole moment mu (Debye): 0.3149
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 872.3773
Zero-point vibrational energy (Hartree): 0.161174
Internal energy at 0 K (Hartree): -348.633895
Internal energy at 298.15 K (Hartree): -348.627581
Enthalpy at 298.15 K (Hartree): -348.626637
Free energy at 298.15 K (Hartree): -348.663882
Heat capacity at 298.15 K (cal/mol K): 28.222
Atomization energy at 0 K (kcal/mol): -1888.938259453
Atomization energy at 298.15 K (kcal/mol): -1901.8643173441
Atomization enthalpy at 298.15 K (kcal/mol): -1912.533225362
Atomization free energy at 298.15 K (kcal/mol): -1758.7564973311