Molecule SMILES: CC1CCCC=CC1
Rotational constants A, B, C (GHz): 3.11523, 1.72171, 1.2012
Dipole moment mu (Debye): 0.2534
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1075.3231
Zero-point vibrational energy (Hartree): 0.202351
Internal energy at 0 K (Hartree): -313.091764
Internal energy at 298.15 K (Hartree): -313.083596
Enthalpy at 298.15 K (Hartree): -313.082652
Free energy at 298.15 K (Hartree): -313.12398
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -2079.417988894
Atomization energy at 298.15 K (kcal/mol): -2093.8456758221
Atomization enthalpy at 298.15 K (kcal/mol): -2106.294199364
Atomization free energy at 298.15 K (kcal/mol): -1933.0201391941