Molecule SMILES: C#CC#Cc1cnoc1
Rotational constants A, B, C (GHz): 9.62969, 0.66311, 0.62039
Dipole moment mu (Debye): 2.1441
Isotropic polarizability alpha (Bohr^3): 89.76
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1639.6953
Zero-point vibrational energy (Hartree): 0.076981
Internal energy at 0 K (Hartree): -398.289339
Internal energy at 298.15 K (Hartree): -398.281767
Enthalpy at 298.15 K (Hartree): -398.280823
Free energy at 298.15 K (Hartree): -398.322001
Heat capacity at 298.15 K (cal/mol K): 27.551
Atomization energy at 0 K (kcal/mol): -1388.4741040841
Atomization energy at 298.15 K (kcal/mol): -1394.3896314271
Atomization enthalpy at 298.15 K (kcal/mol): -1400.90756741
Atomization free energy at 298.15 K (kcal/mol): -1306.2051641481