Molecule SMILES: C#Cc1nc[nH]c(=O)n1
Rotational constants A, B, C (GHz): 3.76886, 1.2974, 0.96515
Dipole moment mu (Debye): 4.051
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0854
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1104.987
Zero-point vibrational energy (Hartree): 0.078793
Internal energy at 0 K (Hartree): -431.694437
Internal energy at 298.15 K (Hartree): -431.68729
Enthalpy at 298.15 K (Hartree): -431.686346
Free energy at 298.15 K (Hartree): -431.726371
Heat capacity at 298.15 K (cal/mol K): 26.32
Atomization energy at 0 K (kcal/mol): -1345.125782364
Atomization energy at 298.15 K (kcal/mol): -1351.3067460141
Atomization enthalpy at 298.15 K (kcal/mol): -1357.824681997
Atomization free energy at 298.15 K (kcal/mol): -1261.783802038