Molecule SMILES: CC1C=CCC1C#C
Rotational constants A, B, C (GHz): 3.44438, 1.77512, 1.3126
Dipole moment mu (Debye): 0.6034
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 960.45
Zero-point vibrational energy (Hartree): 0.153629
Internal energy at 0 K (Hartree): -310.650675
Internal energy at 298.15 K (Hartree): -310.642725
Enthalpy at 298.15 K (Hartree): -310.641781
Free energy at 298.15 K (Hartree): -310.682714
Heat capacity at 298.15 K (cal/mol K): 30.563
Atomization energy at 0 K (kcal/mol): -1803.315911421
Atomization energy at 298.15 K (kcal/mol): -1814.326184335
Atomization enthalpy at 298.15 K (kcal/mol): -1824.402723857
Atomization free energy at 298.15 K (kcal/mol): -1683.548916172