Molecule SMILES: C#Cc1c(oc(=O)o1)O
Rotational constants A, B, C (GHz): 2.97991, 1.38692, 0.94643
Dipole moment mu (Debye): 3.6991
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1107.6396
Zero-point vibrational energy (Hartree): 0.063728
Internal energy at 0 K (Hartree): -492.511222
Internal energy at 298.15 K (Hartree): -492.503455
Enthalpy at 298.15 K (Hartree): -492.502511
Free energy at 298.15 K (Hartree): -492.543681
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1266.6269165001
Atomization energy at 298.15 K (kcal/mol): -1271.530271826
Atomization enthalpy at 298.15 K (kcal/mol): -1277.455211804
Atomization free energy at 298.15 K (kcal/mol): -1190.4561090261