Molecule SMILES: C#Cc1nc(no1)C=O
Rotational constants A, B, C (GHz): 7.43802, 0.91387, 0.81388
Dipole moment mu (Debye): 4.2947
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1271.0509
Zero-point vibrational energy (Hartree): 0.064402
Internal energy at 0 K (Hartree): -451.507796
Internal energy at 298.15 K (Hartree): -451.500339
Enthalpy at 298.15 K (Hartree): -451.499394
Free energy at 298.15 K (Hartree): -451.540282
Heat capacity at 298.15 K (cal/mol K): 26.03
Atomization energy at 0 K (kcal/mol): -1240.27781359
Atomization energy at 298.15 K (kcal/mol): -1245.375696706
Atomization enthalpy at 298.15 K (kcal/mol): -1251.300009175
Atomization free energy at 298.15 K (kcal/mol): -1164.019782365