Molecule SMILES: C#Cc1cccn1C=O
Rotational constants A, B, C (GHz): 2.24476, 1.73442, 0.97843
Dipole moment mu (Debye): 2.0818
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1117.1871
Zero-point vibrational energy (Hartree): 0.101109
Internal energy at 0 K (Hartree): -399.576436
Internal energy at 298.15 K (Hartree): -399.568752
Enthalpy at 298.15 K (Hartree): -399.567808
Free energy at 298.15 K (Hartree): -399.608706
Heat capacity at 298.15 K (cal/mol K): 28.779
Atomization energy at 0 K (kcal/mol): -1568.287435543
Atomization energy at 298.15 K (kcal/mol): -1575.909787366
Atomization enthalpy at 298.15 K (kcal/mol): -1583.613715359
Atomization free energy at 298.15 K (kcal/mol): -1472.401550307