Molecule SMILES: C#Cc1ncc(o1)C=O
Rotational constants A, B, C (GHz): 4.25007, 1.07162, 0.85583
Dipole moment mu (Debye): 1.9403
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1230.6759
Zero-point vibrational energy (Hartree): 0.076844
Internal energy at 0 K (Hartree): -435.490254
Internal energy at 298.15 K (Hartree): -435.482806
Enthalpy at 298.15 K (Hartree): -435.481861
Free energy at 298.15 K (Hartree): -435.522643
Heat capacity at 298.15 K (cal/mol K): 26.667
Atomization energy at 0 K (kcal/mol): -1377.874222056
Atomization energy at 298.15 K (kcal/mol): -1383.866933006
Atomization enthalpy at 298.15 K (kcal/mol): -1390.38424148
Atomization free energy at 298.15 K (kcal/mol): -1295.1779484911