Molecule SMILES: C#Cc1cn[nH]c(=O)n1
Rotational constants A, B, C (GHz): 3.72678, 1.28137, 0.95352
Dipole moment mu (Debye): 4.2751
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.1022
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1114.9105
Zero-point vibrational energy (Hartree): 0.078356
Internal energy at 0 K (Hartree): -431.659548
Internal energy at 298.15 K (Hartree): -431.652347
Enthalpy at 298.15 K (Hartree): -431.651402
Free energy at 298.15 K (Hartree): -431.691563
Heat capacity at 298.15 K (cal/mol K): 26.556
Atomization energy at 0 K (kcal/mol): -1323.232620863
Atomization energy at 298.15 K (kcal/mol): -1329.3796990271
Atomization enthalpy at 298.15 K (kcal/mol): -1335.897007501
Atomization free energy at 298.15 K (kcal/mol): -1239.941468766