Molecule SMILES: CC1(C)CC2C=CCC12
Rotational constants A, B, C (GHz): 2.82199, 1.433, 1.27785
Dipole moment mu (Debye): 0.1112
Isotropic polarizability alpha (Bohr^3): 89.73
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1135.505
Zero-point vibrational energy (Hartree): 0.206793
Internal energy at 0 K (Hartree): -351.167164
Internal energy at 298.15 K (Hartree): -351.158627
Enthalpy at 298.15 K (Hartree): -351.157683
Free energy at 298.15 K (Hartree): -351.199778
Heat capacity at 298.15 K (cal/mol K): 34.728
Atomization energy at 0 K (kcal/mol): -2222.8841165461
Atomization energy at 298.15 K (kcal/mol): -2237.9694329061
Atomization enthalpy at 298.15 K (kcal/mol): -2251.010324944
Atomization free energy at 298.15 K (kcal/mol): -2067.608897023