Molecule SMILES: C#Cc1cnc(o1)CO
Rotational constants A, B, C (GHz): 6.40734, 0.89314, 0.7877
Dipole moment mu (Debye): 2.3971
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1357.4393
Zero-point vibrational energy (Hartree): 0.099857
Internal energy at 0 K (Hartree): -436.681141
Internal energy at 298.15 K (Hartree): -436.672654
Enthalpy at 298.15 K (Hartree): -436.671709
Free energy at 298.15 K (Hartree): -436.716069
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -1497.3149126251
Atomization energy at 298.15 K (kcal/mol): -1504.4327472121
Atomization enthalpy at 298.15 K (kcal/mol): -1512.1360476961
Atomization free energy at 298.15 K (kcal/mol): -1402.840922639