Molecule SMILES: C#Cc1c([nH]nc1O)O
Rotational constants A, B, C (GHz): 2.11801, 1.86566, 0.99192
Dipole moment mu (Debye): 1.7457
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1085.1239
Zero-point vibrational energy (Hartree): 0.089015
Internal energy at 0 K (Hartree): -452.737297
Internal energy at 298.15 K (Hartree): -452.729108
Enthalpy at 298.15 K (Hartree): -452.728164
Free energy at 298.15 K (Hartree): -452.769777
Heat capacity at 298.15 K (cal/mol K): 30.808
Atomization energy at 0 K (kcal/mol): -1383.949136685
Atomization energy at 298.15 K (kcal/mol): -1390.364788701
Atomization enthalpy at 298.15 K (kcal/mol): -1397.475720689
Atomization free energy at 298.15 K (kcal/mol): -1294.316378634