Molecule SMILES: C#Cc1ncc(=O)[nH]n1
Rotational constants A, B, C (GHz): 5.96174, 1.07387, 0.90996
Dipole moment mu (Debye): 1.6562
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1162.9993
Zero-point vibrational energy (Hartree): 0.078235
Internal energy at 0 K (Hartree): -431.65511
Internal energy at 298.15 K (Hartree): -431.647955
Enthalpy at 298.15 K (Hartree): -431.647011
Free energy at 298.15 K (Hartree): -431.686909
Heat capacity at 298.15 K (cal/mol K): 26.698
Atomization energy at 0 K (kcal/mol): -1320.447735921
Atomization energy at 298.15 K (kcal/mol): -1326.623679499
Atomization enthalpy at 298.15 K (kcal/mol): -1333.141615482
Atomization free energy at 298.15 K (kcal/mol): -1237.02104188