Molecule SMILES: C#Cc1c(cno1)C#N
Rotational constants A, B, C (GHz): 2.00918, 1.91259, 0.97985
Dipole moment mu (Debye): 1.8394
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0848
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1075.7212
Zero-point vibrational energy (Hartree): 0.065846
Internal energy at 0 K (Hartree): -414.380092
Internal energy at 298.15 K (Hartree): -414.372863
Enthalpy at 298.15 K (Hartree): -414.371919
Free energy at 298.15 K (Hartree): -414.412186
Heat capacity at 298.15 K (cal/mol K): 26.135
Atomization energy at 0 K (kcal/mol): -1296.818257017
Atomization energy at 298.15 K (kcal/mol): -1302.0598396941
Atomization enthalpy at 298.15 K (kcal/mol): -1307.984779672
Atomization free energy at 298.15 K (kcal/mol): -1220.5702659361