Molecule SMILES: CC1=CCCC2CC1C2
Rotational constants A, B, C (GHz): 2.44803, 1.6293, 1.19649
Dipole moment mu (Debye): 0.262
Isotropic polarizability alpha (Bohr^3): 90.93
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1153.7706
Zero-point vibrational energy (Hartree): 0.208747
Internal energy at 0 K (Hartree): -351.161501
Internal energy at 298.15 K (Hartree): -351.153345
Enthalpy at 298.15 K (Hartree): -351.1524
Free energy at 298.15 K (Hartree): -351.193665
Heat capacity at 298.15 K (cal/mol K): 33.402
Atomization energy at 0 K (kcal/mol): -2219.330533079
Atomization energy at 298.15 K (kcal/mol): -2234.6549303681
Atomization enthalpy at 298.15 K (kcal/mol): -2247.695194897
Atomization free energy at 298.15 K (kcal/mol): -2063.7729345061