Molecule SMILES: C#Cc1cc(n[nH]1)CO
Rotational constants A, B, C (GHz): 4.6045, 0.92686, 0.78434
Dipole moment mu (Debye): 0.8493
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1383.0458
Zero-point vibrational energy (Hartree): 0.112793
Internal energy at 0 K (Hartree): -416.790798
Internal energy at 298.15 K (Hartree): -416.782258
Enthalpy at 298.15 K (Hartree): -416.781314
Free energy at 298.15 K (Hartree): -416.824656
Heat capacity at 298.15 K (cal/mol K): 31.019
Atomization energy at 0 K (kcal/mol): -1553.854728543
Atomization energy at 298.15 K (kcal/mol): -1561.8278578971
Atomization enthalpy at 298.15 K (kcal/mol): -1570.124781895
Atomization free energy at 298.15 K (kcal/mol): -1451.9717397941