Molecule SMILES: CC1CCCCC=C1
Rotational constants A, B, C (GHz): 3.09431, 1.72745, 1.20386
Dipole moment mu (Debye): 0.2999
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1077.8771
Zero-point vibrational energy (Hartree): 0.202435
Internal energy at 0 K (Hartree): -313.09145
Internal energy at 298.15 K (Hartree): -313.083348
Enthalpy at 298.15 K (Hartree): -313.082404
Free energy at 298.15 K (Hartree): -313.123627
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -2079.220951068
Atomization energy at 298.15 K (kcal/mol): -2093.6900535901
Atomization enthalpy at 298.15 K (kcal/mol): -2106.138577132
Atomization free energy at 298.15 K (kcal/mol): -1932.798628517