Molecule SMILES: C#Cc1nccn1C=O
Rotational constants A, B, C (GHz): 2.29191, 1.75217, 0.99301
Dipole moment mu (Debye): 0.9808
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1088.1538
Zero-point vibrational energy (Hartree): 0.08952
Internal energy at 0 K (Hartree): -415.628908
Internal energy at 298.15 K (Hartree): -415.6214
Enthalpy at 298.15 K (Hartree): -415.620456
Free energy at 298.15 K (Hartree): -415.661124
Heat capacity at 298.15 K (cal/mol K): 27.541
Atomization energy at 0 K (kcal/mol): -1452.6099164471
Atomization energy at 298.15 K (kcal/mol): -1459.453529601
Atomization enthalpy at 298.15 K (kcal/mol): -1466.564461589
Atomization free energy at 298.15 K (kcal/mol): -1363.067519692