Molecule SMILES: C#Cc1nc(co1)CO
Rotational constants A, B, C (GHz): 6.723, 0.87344, 0.77676
Dipole moment mu (Debye): 1.2041
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1377.0771
Zero-point vibrational energy (Hartree): 0.099896
Internal energy at 0 K (Hartree): -436.673965
Internal energy at 298.15 K (Hartree): -436.665604
Enthalpy at 298.15 K (Hartree): -436.66466
Free energy at 298.15 K (Hartree): -436.707529
Heat capacity at 298.15 K (cal/mol K): 29.836
Atomization energy at 0 K (kcal/mol): -1492.8119080411
Atomization energy at 298.15 K (kcal/mol): -1500.008808762
Atomization enthalpy at 298.15 K (kcal/mol): -1507.712736755
Atomization free energy at 298.15 K (kcal/mol): -1397.4819957791