Molecule SMILES: CC1=CCCCC=CC1
Rotational constants A, B, C (GHz): 2.25118, 1.45073, 1.0828
Dipole moment mu (Debye): 0.2287
Isotropic polarizability alpha (Bohr^3): 93.54
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1251.1965
Zero-point vibrational energy (Hartree): 0.207442
Internal energy at 0 K (Hartree): -351.169491
Internal energy at 298.15 K (Hartree): -351.160509
Enthalpy at 298.15 K (Hartree): -351.159565
Free energy at 298.15 K (Hartree): -351.203103
Heat capacity at 298.15 K (cal/mol K): 35.311
Atomization energy at 0 K (kcal/mol): -2224.344329989
Atomization energy at 298.15 K (kcal/mol): -2239.1504048441
Atomization enthalpy at 298.15 K (kcal/mol): -2252.191296882
Atomization free energy at 298.15 K (kcal/mol): -2069.6953644481