Molecule SMILES: C#Cc1nc(c(o1)N)O
Rotational constants A, B, C (GHz): 3.71762, 1.17266, 0.89302
Dipole moment mu (Debye): 1.7174
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1201.9737
Zero-point vibrational energy (Hartree): 0.088221
Internal energy at 0 K (Hartree): -452.737147
Internal energy at 298.15 K (Hartree): -452.728717
Enthalpy at 298.15 K (Hartree): -452.727773
Free energy at 298.15 K (Hartree): -452.770025
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1383.855010335
Atomization energy at 298.15 K (kcal/mol): -1390.119432682
Atomization enthalpy at 298.15 K (kcal/mol): -1397.23036467
Atomization free energy at 298.15 K (kcal/mol): -1294.472000866