Molecule SMILES: CC1CC(C)C=C(C)C1
Rotational constants A, B, C (GHz): 1.67085, 1.58158, 0.86474
Dipole moment mu (Debye): 0.2414
Isotropic polarizability alpha (Bohr^3): 96.39
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1458.7964
Zero-point vibrational energy (Hartree): 0.229115
Internal energy at 0 K (Hartree): -352.396742
Internal energy at 298.15 K (Hartree): -352.386797
Enthalpy at 298.15 K (Hartree): -352.385853
Free energy at 298.15 K (Hartree): -352.430922
Heat capacity at 298.15 K (cal/mol K): 38.636
Atomization energy at 0 K (kcal/mol): -2366.6037578341
Atomization energy at 298.15 K (kcal/mol): -2382.5826470101
Atomization enthalpy at 298.15 K (kcal/mol): -2396.809531058
Atomization free energy at 298.15 K (kcal/mol): -2198.9402556331