Molecule SMILES: c1c([nH]cn1)C#CCO
Rotational constants A, B, C (GHz): 6.99859, 0.63592, 0.60668
Dipole moment mu (Debye): 3.9188
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1765.1104
Zero-point vibrational energy (Hartree): 0.113768
Internal energy at 0 K (Hartree): -416.809503
Internal energy at 298.15 K (Hartree): -416.800968
Enthalpy at 298.15 K (Hartree): -416.800024
Free energy at 298.15 K (Hartree): -416.844286
Heat capacity at 298.15 K (cal/mol K): 29.842
Atomization energy at 0 K (kcal/mol): -1565.5922843881
Atomization energy at 298.15 K (kcal/mol): -1573.568551287
Atomization enthalpy at 298.15 K (kcal/mol): -1581.865475285
Atomization free energy at 298.15 K (kcal/mol): -1464.2897414641