Molecule SMILES: C#Cc1c(nc([nH]1)O)N
Rotational constants A, B, C (GHz): 3.04743, 1.29882, 0.9115
Dipole moment mu (Debye): 1.1536
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.1758
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1186.5697
Zero-point vibrational energy (Hartree): 0.101282
Internal energy at 0 K (Hartree): -432.884068
Internal energy at 298.15 K (Hartree): -432.875544
Enthalpy at 298.15 K (Hartree): -432.8746
Free energy at 298.15 K (Hartree): -432.916762
Heat capacity at 298.15 K (cal/mol K): 32.279
Atomization energy at 0 K (kcal/mol): -1463.778321629
Atomization energy at 298.15 K (kcal/mol): -1470.872310874
Atomization enthalpy at 298.15 K (kcal/mol): -1478.576238867
Atomization free energy at 298.15 K (kcal/mol): -1367.542286371