Molecule SMILES: CC1CC2CCCC2=C1
Rotational constants A, B, C (GHz): 3.70358, 1.14177, 0.95358
Dipole moment mu (Debye): 0.3539
Isotropic polarizability alpha (Bohr^3): 92.39
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1330.6923
Zero-point vibrational energy (Hartree): 0.208461
Internal energy at 0 K (Hartree): -351.190849
Internal energy at 298.15 K (Hartree): -351.18251
Enthalpy at 298.15 K (Hartree): -351.181566
Free energy at 298.15 K (Hartree): -351.223661
Heat capacity at 298.15 K (cal/mol K): 33.389
Atomization energy at 0 K (kcal/mol): -2237.7466672111
Atomization energy at 298.15 K (kcal/mol): -2252.9562303531
Atomization enthalpy at 298.15 K (kcal/mol): -2265.997122391
Atomization free energy at 298.15 K (kcal/mol): -2082.5956944701