Molecule SMILES: C#Cc1cc([nH]c1)C=O
Rotational constants A, B, C (GHz): 6.98642, 0.87028, 0.77388
Dipole moment mu (Debye): 1.7789
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1366.2885
Zero-point vibrational energy (Hartree): 0.101412
Internal energy at 0 K (Hartree): -399.577595
Internal energy at 298.15 K (Hartree): -399.569808
Enthalpy at 298.15 K (Hartree): -399.568864
Free energy at 298.15 K (Hartree): -399.610003
Heat capacity at 298.15 K (cal/mol K): 29.079
Atomization energy at 0 K (kcal/mol): -1569.014718474
Atomization energy at 298.15 K (kcal/mol): -1576.5724368701
Atomization enthalpy at 298.15 K (kcal/mol): -1584.276364863
Atomization free energy at 298.15 K (kcal/mol): -1473.2154294801