Molecule SMILES: CC1CCCCC(C)=C1
Rotational constants A, B, C (GHz): 1.97368, 1.44804, 0.91073
Dipole moment mu (Debye): 0.3465
Isotropic polarizability alpha (Bohr^3): 95.63
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1404.579
Zero-point vibrational energy (Hartree): 0.230215
Internal energy at 0 K (Hartree): -352.38569
Internal energy at 298.15 K (Hartree): -352.376118
Enthalpy at 298.15 K (Hartree): -352.375174
Free energy at 298.15 K (Hartree): -352.41953
Heat capacity at 298.15 K (cal/mol K): 37.683
Atomization energy at 0 K (kcal/mol): -2359.6685283661
Atomization energy at 298.15 K (kcal/mol): -2375.8814783991
Atomization enthalpy at 298.15 K (kcal/mol): -2390.108362447
Atomization free energy at 298.15 K (kcal/mol): -2191.7916731051