Molecule SMILES: CC1(C)C=C2CC3C2C13
Rotational constants A, B, C (GHz): 3.17709, 1.50314, 1.4253
Dipole moment mu (Debye): 0.9176
Isotropic polarizability alpha (Bohr^3): 89.17
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1043.2454
Zero-point vibrational energy (Hartree): 0.18214
Internal energy at 0 K (Hartree): -349.859691
Internal energy at 298.15 K (Hartree): -349.851691
Enthalpy at 298.15 K (Hartree): -349.850746
Free energy at 298.15 K (Hartree): -349.891424
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -2030.284661703
Atomization energy at 298.15 K (kcal/mol): -2043.9298449081
Atomization enthalpy at 298.15 K (kcal/mol): -2055.784117427
Atomization free energy at 298.15 K (kcal/mol): -1887.827568523