Molecule SMILES: C#Cc1cc(on1)CO
Rotational constants A, B, C (GHz): 4.57182, 0.93174, 0.78313
Dipole moment mu (Debye): 2.2498
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1366.5381
Zero-point vibrational energy (Hartree): 0.09976
Internal energy at 0 K (Hartree): -436.638922
Internal energy at 298.15 K (Hartree): -436.630672
Enthalpy at 298.15 K (Hartree): -436.629728
Free energy at 298.15 K (Hartree): -436.672372
Heat capacity at 298.15 K (cal/mol K): 29.835
Atomization energy at 0 K (kcal/mol): -1470.822110154
Atomization energy at 298.15 K (kcal/mol): -1478.088664374
Atomization enthalpy at 298.15 K (kcal/mol): -1485.792592367
Atomization free energy at 298.15 K (kcal/mol): -1375.4206618661