Molecule SMILES: C#CC#Cc1cnco1
Rotational constants A, B, C (GHz): 9.8341, 0.68631, 0.64154
Dipole moment mu (Debye): 1.0926
Isotropic polarizability alpha (Bohr^3): 94.87
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1600.3396
Zero-point vibrational energy (Hartree): 0.077543
Internal energy at 0 K (Hartree): -398.326576
Internal energy at 298.15 K (Hartree): -398.31905
Enthalpy at 298.15 K (Hartree): -398.318105
Free energy at 298.15 K (Hartree): -398.359201
Heat capacity at 298.15 K (cal/mol K): 27.221
Atomization energy at 0 K (kcal/mol): -1411.8406567171
Atomization energy at 298.15 K (kcal/mol): -1417.7850494741
Atomization enthalpy at 298.15 K (kcal/mol): -1424.302357948
Atomization free energy at 298.15 K (kcal/mol): -1329.5484989481