Molecule SMILES: C#Cc1nc([nH]n1)CO
Rotational constants A, B, C (GHz): 6.86316, 0.89013, 0.79184
Dipole moment mu (Debye): 4.0002
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1353.5661
Zero-point vibrational energy (Hartree): 0.101101
Internal energy at 0 K (Hartree): -432.85272
Internal energy at 298.15 K (Hartree): -432.844261
Enthalpy at 298.15 K (Hartree): -432.843317
Free energy at 298.15 K (Hartree): -432.887199
Heat capacity at 298.15 K (cal/mol K): 29.786
Atomization energy at 0 K (kcal/mol): -1444.107169497
Atomization energy at 298.15 K (kcal/mol): -1451.2419468271
Atomization enthalpy at 298.15 K (kcal/mol): -1458.94587482
Atomization free energy at 298.15 K (kcal/mol): -1348.9912378041