Molecule SMILES: CC1C=CCCC1C#C
Rotational constants A, B, C (GHz): 1.95029, 1.73172, 1.22958
Dipole moment mu (Debye): 0.5663
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1143.4923
Zero-point vibrational energy (Hartree): 0.182902
Internal energy at 0 K (Hartree): -349.944155
Internal energy at 298.15 K (Hartree): -349.935249
Enthalpy at 298.15 K (Hartree): -349.934304
Free energy at 298.15 K (Hartree): -349.977268
Heat capacity at 298.15 K (cal/mol K): 34.984
Atomization energy at 0 K (kcal/mol): -2083.2865818791
Atomization energy at 298.15 K (kcal/mol): -2096.3632419301
Atomization enthalpy at 298.15 K (kcal/mol): -2108.217514449
Atomization free energy at 298.15 K (kcal/mol): -1941.695451119