Molecule SMILES: OC12CC3C(CC13)C=C2
Rotational constants A, B, C (GHz): 2.79323, 1.8414, 1.67062
Dipole moment mu (Debye): 1.2137
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 912.4048
Zero-point vibrational energy (Hartree): 0.161105
Internal energy at 0 K (Hartree): -385.858644
Internal energy at 298.15 K (Hartree): -385.851754
Enthalpy at 298.15 K (Hartree): -385.85081
Free energy at 298.15 K (Hartree): -385.889225
Heat capacity at 298.15 K (cal/mol K): 29.786
Atomization energy at 0 K (kcal/mol): -1893.2944269311
Atomization energy at 298.15 K (kcal/mol): -1905.8584121291
Atomization enthalpy at 298.15 K (kcal/mol): -1916.527320147
Atomization free energy at 298.15 K (kcal/mol): -1763.2293814831