Molecule SMILES: C#Cc1c(con1)CO
Rotational constants A, B, C (GHz): 2.26281, 1.4945, 0.90512
Dipole moment mu (Debye): 4.1963
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1192.4943
Zero-point vibrational energy (Hartree): 0.099648
Internal energy at 0 K (Hartree): -436.63524
Internal energy at 298.15 K (Hartree): -436.626865
Enthalpy at 298.15 K (Hartree): -436.625921
Free energy at 298.15 K (Hartree): -436.669036
Heat capacity at 298.15 K (cal/mol K): 29.917
Atomization energy at 0 K (kcal/mol): -1468.5116220161
Atomization energy at 298.15 K (kcal/mol): -1475.6997376111
Atomization enthalpy at 298.15 K (kcal/mol): -1483.403665604
Atomization free energy at 298.15 K (kcal/mol): -1373.3272918421