Molecule SMILES: CCCC1=CCCC1C
Rotational constants A, B, C (GHz): 2.8283, 0.94165, 0.77334
Dipole moment mu (Debye): 0.2834
Isotropic polarizability alpha (Bohr^3): 96.03
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1619.0193
Zero-point vibrational energy (Hartree): 0.229228
Internal energy at 0 K (Hartree): -352.38765
Internal energy at 298.15 K (Hartree): -352.377461
Enthalpy at 298.15 K (Hartree): -352.376517
Free energy at 298.15 K (Hartree): -352.423148
Heat capacity at 298.15 K (cal/mol K): 38.178
Atomization energy at 0 K (kcal/mol): -2360.8984460061
Atomization energy at 298.15 K (kcal/mol): -2376.7242229861
Atomization enthalpy at 298.15 K (kcal/mol): -2390.951107034
Atomization free energy at 298.15 K (kcal/mol): -2194.0620006671