Molecule SMILES: CC1CC(C)=C(C)C1
Rotational constants A, B, C (GHz): 3.17431, 1.54816, 1.09776
Dipole moment mu (Debye): 0.1439
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1166.2272
Zero-point vibrational energy (Hartree): 0.19968
Internal energy at 0 K (Hartree): -313.107591
Internal energy at 298.15 K (Hartree): -313.098416
Enthalpy at 298.15 K (Hartree): -313.097472
Free energy at 298.15 K (Hartree): -313.140908
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -2089.349573837
Atomization energy at 298.15 K (kcal/mol): -2103.145359202
Atomization enthalpy at 298.15 K (kcal/mol): -2115.593882744
Atomization free energy at 298.15 K (kcal/mol): -1943.6426115461