Molecule SMILES: CC1CC2CC=C(C)C12
Rotational constants A, B, C (GHz): 2.03749, 1.85356, 1.14933
Dipole moment mu (Debye): 0.246
Isotropic polarizability alpha (Bohr^3): 91.19
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1175.6289
Zero-point vibrational energy (Hartree): 0.206962
Internal energy at 0 K (Hartree): -351.172641
Internal energy at 298.15 K (Hartree): -351.163899
Enthalpy at 298.15 K (Hartree): -351.162955
Free energy at 298.15 K (Hartree): -351.205725
Heat capacity at 298.15 K (cal/mol K): 34.648
Atomization energy at 0 K (kcal/mol): -2226.320983339
Atomization energy at 298.15 K (kcal/mol): -2241.2776603541
Atomization enthalpy at 298.15 K (kcal/mol): -2254.318552392
Atomization free energy at 298.15 K (kcal/mol): -2071.340693046