Molecule SMILES: C#Cc1c(nc(o1)N)O
Rotational constants A, B, C (GHz): 2.9072, 1.36924, 0.93143
Dipole moment mu (Debye): 3.0466
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1158.8927
Zero-point vibrational energy (Hartree): 0.088868
Internal energy at 0 K (Hartree): -452.753426
Internal energy at 298.15 K (Hartree): -452.745263
Enthalpy at 298.15 K (Hartree): -452.744319
Free energy at 298.15 K (Hartree): -452.785846
Heat capacity at 298.15 K (cal/mol K): 30.797
Atomization energy at 0 K (kcal/mol): -1394.070229346
Atomization energy at 298.15 K (kcal/mol): -1400.502196596
Atomization enthalpy at 298.15 K (kcal/mol): -1407.613128584
Atomization free energy at 298.15 K (kcal/mol): -1304.399820755