Molecule SMILES: CC1=CCCC=C(C1)C
Rotational constants A, B, C (GHz): 1.95468, 1.57498, 0.96296
Dipole moment mu (Debye): 0.2615
Isotropic polarizability alpha (Bohr^3): 94.07
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1327.1858
Zero-point vibrational energy (Hartree): 0.206155
Internal energy at 0 K (Hartree): -351.179357
Internal energy at 298.15 K (Hartree): -351.169975
Enthalpy at 298.15 K (Hartree): -351.169031
Free energy at 298.15 K (Hartree): -351.2132
Heat capacity at 298.15 K (cal/mol K): 36.397
Atomization energy at 0 K (kcal/mol): -2230.535333783
Atomization energy at 298.15 K (kcal/mol): -2245.0904050381
Atomization enthalpy at 298.15 K (kcal/mol): -2258.131297076
Atomization free energy at 298.15 K (kcal/mol): -2076.031322821