Molecule SMILES: C#Cc1c(oc(=O)[nH]1)O
Rotational constants A, B, C (GHz): 3.02978, 1.33576, 0.92705
Dipole moment mu (Debye): 2.5331
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1138.2098
Zero-point vibrational energy (Hartree): 0.076046
Internal energy at 0 K (Hartree): -472.643068
Internal energy at 298.15 K (Hartree): -472.634879
Enthalpy at 298.15 K (Hartree): -472.633935
Free energy at 298.15 K (Hartree): -472.675821
Heat capacity at 298.15 K (cal/mol K): 29.806
Atomization energy at 0 K (kcal/mol): -1337.0905296191
Atomization energy at 298.15 K (kcal/mol): -1342.6176288911
Atomization enthalpy at 298.15 K (kcal/mol): -1349.1355648741
Atomization free energy at 298.15 K (kcal/mol): -1254.366645658