Molecule SMILES: C1CC2(CCC=C2)C=C1
Rotational constants A, B, C (GHz): 3.6949, 1.20354, 1.18549
Dipole moment mu (Debye): 0.2456
Isotropic polarizability alpha (Bohr^3): 89.92
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1164.472
Zero-point vibrational energy (Hartree): 0.185306
Internal energy at 0 K (Hartree): -349.98221
Internal energy at 298.15 K (Hartree): -349.974477
Enthalpy at 298.15 K (Hartree): -349.973533
Free energy at 298.15 K (Hartree): -350.014442
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -2107.1664368741
Atomization energy at 298.15 K (kcal/mol): -2120.9791649821
Atomization enthalpy at 298.15 K (kcal/mol): -2132.83406501
Atomization free energy at 298.15 K (kcal/mol): -1965.022470685