Molecule SMILES: CC1CC(C)C(C)=C1C
Rotational constants A, B, C (GHz): 1.84893, 1.61538, 1.02761
Dipole moment mu (Debye): 0.1911
Isotropic polarizability alpha (Bohr^3): 96.08
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1327.7967
Zero-point vibrational energy (Hartree): 0.227876
Internal energy at 0 K (Hartree): -352.394814
Internal energy at 298.15 K (Hartree): -352.384126
Enthalpy at 298.15 K (Hartree): -352.383182
Free energy at 298.15 K (Hartree): -352.430174
Heat capacity at 298.15 K (cal/mol K): 40.005
Atomization energy at 0 K (kcal/mol): -2365.393920482
Atomization energy at 298.15 K (kcal/mol): -2380.9065704711
Atomization enthalpy at 298.15 K (kcal/mol): -2395.133454519
Atomization free energy at 298.15 K (kcal/mol): -2198.4708789011