Molecule SMILES: C#Cc1c(nc([nH]1)N)O
Rotational constants A, B, C (GHz): 2.98043, 1.3088, 0.91064
Dipole moment mu (Debye): 3.6075
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1193.6865
Zero-point vibrational energy (Hartree): 0.101268
Internal energy at 0 K (Hartree): -432.880925
Internal energy at 298.15 K (Hartree): -432.872386
Enthalpy at 298.15 K (Hartree): -432.871442
Free energy at 298.15 K (Hartree): -432.913635
Heat capacity at 298.15 K (cal/mol K): 32.238
Atomization energy at 0 K (kcal/mol): -1461.806060842
Atomization energy at 298.15 K (kcal/mol): -1468.890637452
Atomization enthalpy at 298.15 K (kcal/mol): -1476.594565445
Atomization free energy at 298.15 K (kcal/mol): -1365.580065728