Molecule SMILES: C#Cc1cnc(=O)[nH]n1
Rotational constants A, B, C (GHz): 5.95863, 1.06897, 0.90637
Dipole moment mu (Debye): 3.8998
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0974
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1165.3399
Zero-point vibrational energy (Hartree): 0.078353
Internal energy at 0 K (Hartree): -431.659899
Internal energy at 298.15 K (Hartree): -431.652726
Enthalpy at 298.15 K (Hartree): -431.651782
Free energy at 298.15 K (Hartree): -431.691864
Heat capacity at 298.15 K (cal/mol K): 26.596
Atomization energy at 0 K (kcal/mol): -1323.452876522
Atomization energy at 298.15 K (kcal/mol): -1329.617524938
Atomization enthalpy at 298.15 K (kcal/mol): -1336.135460921
Atomization free energy at 298.15 K (kcal/mol): -1240.130348975