Molecule SMILES: Cc1c(nc([nH]1)O)C#C
Rotational constants A, B, C (GHz): 2.94199, 1.29989, 0.90665
Dipole moment mu (Debye): 2.9925
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1216.5408
Zero-point vibrational energy (Hartree): 0.112244
Internal energy at 0 K (Hartree): -416.830548
Internal energy at 298.15 K (Hartree): -416.821977
Enthalpy at 298.15 K (Hartree): -416.821032
Free energy at 298.15 K (Hartree): -416.863464
Heat capacity at 298.15 K (cal/mol K): 32.094
Atomization energy at 0 K (kcal/mol): -1578.7982112931
Atomization energy at 298.15 K (kcal/mol): -1586.751887868
Atomization enthalpy at 298.15 K (kcal/mol): -1595.048184357
Atomization free energy at 298.15 K (kcal/mol): -1476.324109066