Molecule SMILES: C#Cc1[nH]c(=O)ccn1
Rotational constants A, B, C (GHz): 3.50828, 1.29824, 0.94758
Dipole moment mu (Debye): 2.6159
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1135.0897
Zero-point vibrational energy (Hartree): 0.090702
Internal energy at 0 K (Hartree): -415.642772
Internal energy at 298.15 K (Hartree): -415.635554
Enthalpy at 298.15 K (Hartree): -415.63461
Free energy at 298.15 K (Hartree): -415.674604
Heat capacity at 298.15 K (cal/mol K): 27.261
Atomization energy at 0 K (kcal/mol): -1461.309701223
Atomization energy at 298.15 K (kcal/mol): -1468.3352919871
Atomization enthalpy at 298.15 K (kcal/mol): -1475.446223975
Atomization free energy at 298.15 K (kcal/mol): -1371.526341012