Molecule SMILES: C#Cc1c(cn[nH]1)O
Rotational constants A, B, C (GHz): 3.65688, 1.95746, 1.27498
Dipole moment mu (Debye): 2.7241
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1971
Electronic spatial extent r2 (Bohr^2): 865.8826
Zero-point vibrational energy (Hartree): 0.084489
Internal energy at 0 K (Hartree): -377.504606
Internal energy at 298.15 K (Hartree): -377.49759
Enthalpy at 298.15 K (Hartree): -377.496646
Free energy at 298.15 K (Hartree): -377.535653
Heat capacity at 298.15 K (cal/mol K): 26.247
Atomization energy at 0 K (kcal/mol): -1278.457343677
Atomization energy at 298.15 K (kcal/mol): -1284.720511006
Atomization enthalpy at 298.15 K (kcal/mol): -1291.239074498
Atomization free energy at 298.15 K (kcal/mol): -1197.3085073061