Molecule SMILES: C#Cc1ccnc(=O)[nH]1
Rotational constants A, B, C (GHz): 3.60533, 1.27206, 0.9403
Dipole moment mu (Debye): 6.1336
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0826
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 1140.1464
Zero-point vibrational energy (Hartree): 0.090509
Internal energy at 0 K (Hartree): -415.639454
Internal energy at 298.15 K (Hartree): -415.63217
Enthalpy at 298.15 K (Hartree): -415.631225
Free energy at 298.15 K (Hartree): -415.671457
Heat capacity at 298.15 K (cal/mol K): 27.37
Atomization energy at 0 K (kcal/mol): -1459.227626361
Atomization energy at 298.15 K (kcal/mol): -1466.211801531
Atomization enthalpy at 298.15 K (kcal/mol): -1473.32210601
Atomization free energy at 298.15 K (kcal/mol): -1369.551570189