Molecule SMILES: C#Cc1c[nH]nc1C=O
Rotational constants A, B, C (GHz): 2.2306, 1.62331, 0.93955
Dipole moment mu (Debye): 5.1614
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1139.7295
Zero-point vibrational energy (Hartree): 0.089606
Internal energy at 0 K (Hartree): -415.605104
Internal energy at 298.15 K (Hartree): -415.597422
Enthalpy at 298.15 K (Hartree): -415.596478
Free energy at 298.15 K (Hartree): -415.637582
Heat capacity at 298.15 K (cal/mol K): 28.096
Atomization energy at 0 K (kcal/mol): -1437.672692211
Atomization energy at 298.15 K (kcal/mol): -1444.407118799
Atomization enthalpy at 298.15 K (kcal/mol): -1451.518050787
Atomization free energy at 298.15 K (kcal/mol): -1348.294702814