Molecule SMILES: CC1=CCCCCC=C1
Rotational constants A, B, C (GHz): 2.45333, 1.36353, 1.0091
Dipole moment mu (Debye): 0.2124
Isotropic polarizability alpha (Bohr^3): 95.33
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1291.8555
Zero-point vibrational energy (Hartree): 0.207651
Internal energy at 0 K (Hartree): -351.177873
Internal energy at 298.15 K (Hartree): -351.168952
Enthalpy at 298.15 K (Hartree): -351.168007
Free energy at 298.15 K (Hartree): -351.210941
Heat capacity at 298.15 K (cal/mol K): 35.273
Atomization energy at 0 K (kcal/mol): -2229.604110427
Atomization energy at 298.15 K (kcal/mol): -2244.4484633311
Atomization enthalpy at 298.15 K (kcal/mol): -2257.48872786
Atomization free energy at 298.15 K (kcal/mol): -2074.6137799901