Molecule SMILES: Cc1c([nH]c(n1)O)C#C
Rotational constants A, B, C (GHz): 2.92682, 1.29965, 0.90505
Dipole moment mu (Debye): 1.3811
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1217.7512
Zero-point vibrational energy (Hartree): 0.11213
Internal energy at 0 K (Hartree): -416.833893
Internal energy at 298.15 K (Hartree): -416.825239
Enthalpy at 298.15 K (Hartree): -416.824295
Free energy at 298.15 K (Hartree): -416.866987
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1580.897228898
Atomization energy at 298.15 K (kcal/mol): -1588.798822226
Atomization enthalpy at 298.15 K (kcal/mol): -1597.095746224
Atomization free energy at 298.15 K (kcal/mol): -1478.534823273