Molecule SMILES: C#Cc1c([nH]c(=O)[nH]1)O
Rotational constants A, B, C (GHz): 3.10492, 1.30193, 0.9173
Dipole moment mu (Debye): 3.7265
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1159.794
Zero-point vibrational energy (Hartree): 0.088644
Internal energy at 0 K (Hartree): -452.772239
Internal energy at 298.15 K (Hartree): -452.763796
Enthalpy at 298.15 K (Hartree): -452.762851
Free energy at 298.15 K (Hartree): -452.805142
Heat capacity at 298.15 K (cal/mol K): 31.164
Atomization energy at 0 K (kcal/mol): -1405.8755561631
Atomization energy at 298.15 K (kcal/mol): -1412.1318208931
Atomization enthalpy at 298.15 K (kcal/mol): -1419.2421253721
Atomization free energy at 298.15 K (kcal/mol): -1316.508234419