Molecule SMILES: CC1CC1C1=CCCC1
Rotational constants A, B, C (GHz): 3.22297, 1.06056, 0.88951
Dipole moment mu (Debye): 0.1599
Isotropic polarizability alpha (Bohr^3): 92.28
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1415.222
Zero-point vibrational energy (Hartree): 0.206891
Internal energy at 0 K (Hartree): -351.163503
Internal energy at 298.15 K (Hartree): -351.154384
Enthalpy at 298.15 K (Hartree): -351.153439
Free energy at 298.15 K (Hartree): -351.197933
Heat capacity at 298.15 K (cal/mol K): 34.91
Atomization energy at 0 K (kcal/mol): -2220.586806097
Atomization energy at 298.15 K (kcal/mol): -2235.3069122191
Atomization enthalpy at 298.15 K (kcal/mol): -2248.347176748
Atomization free energy at 298.15 K (kcal/mol): -2066.451142918