Molecule SMILES: CC1CC11CC(C)C=C1
Rotational constants A, B, C (GHz): 3.11797, 1.10461, 0.94379
Dipole moment mu (Debye): 0.1779
Isotropic polarizability alpha (Bohr^3): 93.51
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1375.1194
Zero-point vibrational energy (Hartree): 0.205871
Internal energy at 0 K (Hartree): -351.16577
Internal energy at 298.15 K (Hartree): -351.156515
Enthalpy at 298.15 K (Hartree): -351.155571
Free energy at 298.15 K (Hartree): -351.199721
Heat capacity at 298.15 K (cal/mol K): 36.079
Atomization energy at 0 K (kcal/mol): -2222.0093690001
Atomization energy at 298.15 K (kcal/mol): -2236.6441338981
Atomization enthalpy at 298.15 K (kcal/mol): -2249.685025936
Atomization free energy at 298.15 K (kcal/mol): -2067.5731290101