Molecule SMILES: C#Cc1c[nH]c(c1N)O
Rotational constants A, B, C (GHz): 3.3061, 1.27815, 0.92628
Dipole moment mu (Debye): 0.6995
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1182.0295
Zero-point vibrational energy (Hartree): 0.112914
Internal energy at 0 K (Hartree): -416.806262
Internal energy at 298.15 K (Hartree): -416.797595
Enthalpy at 298.15 K (Hartree): -416.796651
Free energy at 298.15 K (Hartree): -416.839108
Heat capacity at 298.15 K (cal/mol K): 32.992
Atomization energy at 0 K (kcal/mol): -1563.558527719
Atomization energy at 298.15 K (kcal/mol): -1571.45196343
Atomization enthalpy at 298.15 K (kcal/mol): -1579.748887428
Atomization free energy at 298.15 K (kcal/mol): -1461.040499862