Molecule SMILES: C#Cc1c([nH]c(n1)O)O
Rotational constants A, B, C (GHz): 3.16141, 1.29149, 0.91691
Dipole moment mu (Debye): 2.0724
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1163.4918
Zero-point vibrational energy (Hartree): 0.088829
Internal energy at 0 K (Hartree): -452.753533
Internal energy at 298.15 K (Hartree): -452.745354
Enthalpy at 298.15 K (Hartree): -452.74441
Free energy at 298.15 K (Hartree): -452.785959
Heat capacity at 298.15 K (cal/mol K): 30.923
Atomization energy at 0 K (kcal/mol): -1394.1373728091
Atomization energy at 298.15 K (kcal/mol): -1400.559299915
Atomization enthalpy at 298.15 K (kcal/mol): -1407.670231903
Atomization free energy at 298.15 K (kcal/mol): -1304.470729272