Molecule SMILES: C#Cc1cc(n[nH]1)C=O
Rotational constants A, B, C (GHz): 7.40747, 0.86879, 0.77759
Dipole moment mu (Debye): 5.0159
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1346.7707
Zero-point vibrational energy (Hartree): 0.089532
Internal energy at 0 K (Hartree): -415.605698
Internal energy at 298.15 K (Hartree): -415.597996
Enthalpy at 298.15 K (Hartree): -415.597052
Free energy at 298.15 K (Hartree): -415.638202
Heat capacity at 298.15 K (cal/mol K): 27.991
Atomization energy at 0 K (kcal/mol): -1438.045432557
Atomization energy at 298.15 K (kcal/mol): -1444.7673089651
Atomization enthalpy at 298.15 K (kcal/mol): -1451.8782409531
Atomization free energy at 298.15 K (kcal/mol): -1348.683758394