Molecule SMILES: C1CC2CC=CCCC12
Rotational constants A, B, C (GHz): 2.78812, 1.45983, 1.06363
Dipole moment mu (Debye): 0.2753
Isotropic polarizability alpha (Bohr^3): 90.24
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1204.6206
Zero-point vibrational energy (Hartree): 0.209113
Internal energy at 0 K (Hartree): -351.161327
Internal energy at 298.15 K (Hartree): -351.153257
Enthalpy at 298.15 K (Hartree): -351.152313
Free energy at 298.15 K (Hartree): -351.193934
Heat capacity at 298.15 K (cal/mol K): 32.721
Atomization energy at 0 K (kcal/mol): -2219.2213465131
Atomization energy at 298.15 K (kcal/mol): -2234.5997095761
Atomization enthalpy at 298.15 K (kcal/mol): -2247.640601614
Atomization free energy at 298.15 K (kcal/mol): -2063.9417344271