Molecule SMILES: CC1CCCCC=CC1
Rotational constants A, B, C (GHz): 2.34645, 1.33032, 0.96726
Dipole moment mu (Debye): 0.2728
Isotropic polarizability alpha (Bohr^3): 94.33
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1345.986
Zero-point vibrational energy (Hartree): 0.231463
Internal energy at 0 K (Hartree): -352.374742
Internal energy at 298.15 K (Hartree): -352.365629
Enthalpy at 298.15 K (Hartree): -352.364685
Free energy at 298.15 K (Hartree): -352.407929
Heat capacity at 298.15 K (cal/mol K): 36.676
Atomization energy at 0 K (kcal/mol): -2352.7985598341
Atomization energy at 298.15 K (kcal/mol): -2369.2995364981
Atomization enthalpy at 298.15 K (kcal/mol): -2383.526420546
Atomization free energy at 298.15 K (kcal/mol): -2184.5119411961