Molecule SMILES: CCCC1CCCC1C
Rotational constants A, B, C (GHz): 2.99478, 0.85964, 0.74788
Dipole moment mu (Debye): 0.1014
Isotropic polarizability alpha (Bohr^3): 95.58
HOMO energy (Hartree): -0.2906
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3672
Electronic spatial extent r2 (Bohr^2): 1699.9359
Zero-point vibrational energy (Hartree): 0.25322
Internal energy at 0 K (Hartree): -353.586585
Internal energy at 298.15 K (Hartree): -353.576058
Enthalpy at 298.15 K (Hartree): -353.575114
Free energy at 298.15 K (Hartree): -353.622464
Heat capacity at 298.15 K (cal/mol K): 39.543
Atomization energy at 0 K (kcal/mol): -2485.3893290071
Atomization energy at 298.15 K (kcal/mol): -2502.7801134331
Atomization enthalpy at 298.15 K (kcal/mol): -2518.192989491
Atomization free energy at 298.15 K (kcal/mol): -2305.421002825