Molecule SMILES: C#Cc1c([nH]cn1)CO
Rotational constants A, B, C (GHz): 2.33241, 1.4883, 0.92334
Dipole moment mu (Debye): 4.5689
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1193.8651
Zero-point vibrational energy (Hartree): 0.112906
Internal energy at 0 K (Hartree): -416.808845
Internal energy at 298.15 K (Hartree): -416.800384
Enthalpy at 298.15 K (Hartree): -416.79944
Free energy at 298.15 K (Hartree): -416.842395
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1565.1793834661
Atomization energy at 298.15 K (kcal/mol): -1573.202086031
Atomization enthalpy at 298.15 K (kcal/mol): -1581.499010029
Atomization free energy at 298.15 K (kcal/mol): -1463.1031219451