Molecule SMILES: C#CCC#CCC1CC1
Rotational constants A, B, C (GHz): 4.94185, 0.54773, 0.53292
Dipole moment mu (Debye): 0.7769
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 2100.6851
Zero-point vibrational energy (Hartree): 0.156944
Internal energy at 0 K (Hartree): -348.676491
Internal energy at 298.15 K (Hartree): -348.666487
Enthalpy at 298.15 K (Hartree): -348.665543
Free energy at 298.15 K (Hartree): -348.714445
Heat capacity at 298.15 K (cal/mol K): 35.652
Atomization energy at 0 K (kcal/mol): -1915.667632817
Atomization energy at 298.15 K (kcal/mol): -1926.2781824981
Atomization enthalpy at 298.15 K (kcal/mol): -1936.947090516
Atomization free energy at 298.15 K (kcal/mol): -1790.4852348981