Molecule SMILES: Cc1c(nc(o1)C#C)O
Rotational constants A, B, C (GHz): 3.60606, 1.16915, 0.88779
Dipole moment mu (Debye): 0.5289
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1234.0864
Zero-point vibrational energy (Hartree): 0.09941
Internal energy at 0 K (Hartree): -436.693457
Internal energy at 298.15 K (Hartree): -436.685019
Enthalpy at 298.15 K (Hartree): -436.684075
Free energy at 298.15 K (Hartree): -436.7265
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1505.0433134691
Atomization energy at 298.15 K (kcal/mol): -1512.191895997
Atomization enthalpy at 298.15 K (kcal/mol): -1519.89582399
Atomization free energy at 298.15 K (kcal/mol): -1409.386469018