Molecule SMILES: C#CC#Cc1ncno1
Rotational constants A, B, C (GHz): 10.16152, 0.69925, 0.65423
Dipole moment mu (Debye): 2.1607
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.086
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1558.6746
Zero-point vibrational energy (Hartree): 0.065494
Internal energy at 0 K (Hartree): -414.34819
Internal energy at 298.15 K (Hartree): -414.340828
Enthalpy at 298.15 K (Hartree): -414.339883
Free energy at 298.15 K (Hartree): -414.380748
Heat capacity at 298.15 K (cal/mol K): 26.143
Atomization energy at 0 K (kcal/mol): -1276.799464899
Atomization energy at 298.15 K (kcal/mol): -1281.9575888791
Atomization enthalpy at 298.15 K (kcal/mol): -1287.881901348
Atomization free energy at 298.15 K (kcal/mol): -1200.842637994