Molecule SMILES: C#Cc1c([nH]c(=O)o1)N
Rotational constants A, B, C (GHz): 2.97284, 1.35679, 0.93335
Dipole moment mu (Debye): 5.7239
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1149.9378
Zero-point vibrational energy (Hartree): 0.089006
Internal energy at 0 K (Hartree): -452.765887
Internal energy at 298.15 K (Hartree): -452.757734
Enthalpy at 298.15 K (Hartree): -452.75679
Free energy at 298.15 K (Hartree): -452.798449
Heat capacity at 298.15 K (cal/mol K): 30.433
Atomization energy at 0 K (kcal/mol): -1401.8896189951
Atomization energy at 298.15 K (kcal/mol): -1408.327861335
Atomization enthalpy at 298.15 K (kcal/mol): -1415.438793323
Atomization free energy at 298.15 K (kcal/mol): -1312.308316682