Molecule SMILES: C#Cc1c([nH]c(n1)N)O
Rotational constants A, B, C (GHz): 3.14738, 1.28574, 0.91475
Dipole moment mu (Debye): 3.0873
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1190.0867
Zero-point vibrational energy (Hartree): 0.101125
Internal energy at 0 K (Hartree): -432.87256
Internal energy at 298.15 K (Hartree): -432.864053
Enthalpy at 298.15 K (Hartree): -432.863109
Free energy at 298.15 K (Hartree): -432.905264
Heat capacity at 298.15 K (cal/mol K): 32.091
Atomization energy at 0 K (kcal/mol): -1456.5569480571
Atomization energy at 298.15 K (kcal/mol): -1463.6616049551
Atomization enthalpy at 298.15 K (kcal/mol): -1471.365532948
Atomization free energy at 298.15 K (kcal/mol): -1360.327187889