Molecule SMILES: CC1=CCCC(C1)C#C
Rotational constants A, B, C (GHz): 2.83902, 1.13725, 0.84545
Dipole moment mu (Debye): 0.6386
Isotropic polarizability alpha (Bohr^3): 91.49
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1394.4135
Zero-point vibrational energy (Hartree): 0.182519
Internal energy at 0 K (Hartree): -349.951413
Internal energy at 298.15 K (Hartree): -349.942288
Enthalpy at 298.15 K (Hartree): -349.941343
Free energy at 298.15 K (Hartree): -349.984964
Heat capacity at 298.15 K (cal/mol K): 35.34
Atomization energy at 0 K (kcal/mol): -2087.841042201
Atomization energy at 298.15 K (kcal/mol): -2100.7802777811
Atomization enthalpy at 298.15 K (kcal/mol): -2112.6345503
Atomization free energy at 298.15 K (kcal/mol): -1946.5247603831