Molecule SMILES: C#CCc1c[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 3.70753, 1.03534, 0.8522
Dipole moment mu (Debye): 3.8334
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1292.7052
Zero-point vibrational energy (Hartree): 0.112796
Internal energy at 0 K (Hartree): -416.833109
Internal energy at 298.15 K (Hartree): -416.824688
Enthalpy at 298.15 K (Hartree): -416.823744
Free energy at 298.15 K (Hartree): -416.866736
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1580.405261842
Atomization energy at 298.15 K (kcal/mol): -1588.4530647671
Atomization enthalpy at 298.15 K (kcal/mol): -1596.749988765
Atomization free energy at 298.15 K (kcal/mol): -1478.377318514