Molecule SMILES: C#Cc1ccn(n1)C=O
Rotational constants A, B, C (GHz): 4.37497, 1.05604, 0.8507
Dipole moment mu (Debye): 4.3057
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1249.4766
Zero-point vibrational energy (Hartree): 0.089186
Internal energy at 0 K (Hartree): -415.608259
Internal energy at 298.15 K (Hartree): -415.600741
Enthalpy at 298.15 K (Hartree): -415.599797
Free energy at 298.15 K (Hartree): -415.640551
Heat capacity at 298.15 K (cal/mol K): 27.638
Atomization energy at 0 K (kcal/mol): -1439.652483106
Atomization energy at 298.15 K (kcal/mol): -1446.4898211701
Atomization enthalpy at 298.15 K (kcal/mol): -1453.600753158
Atomization free energy at 298.15 K (kcal/mol): -1350.157777035