Molecule SMILES: C#Cc1ccc(o1)C=O
Rotational constants A, B, C (GHz): 3.98462, 1.07413, 0.84606
Dipole moment mu (Debye): 4.0054
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1257.739
Zero-point vibrational energy (Hartree): 0.088291
Internal energy at 0 K (Hartree): -419.436021
Internal energy at 298.15 K (Hartree): -419.428402
Enthalpy at 298.15 K (Hartree): -419.427458
Free energy at 298.15 K (Hartree): -419.468469
Heat capacity at 298.15 K (cal/mol K): 27.925
Atomization energy at 0 K (kcal/mol): -1492.4466978031
Atomization energy at 298.15 K (kcal/mol): -1499.221284967
Atomization enthalpy at 298.15 K (kcal/mol): -1506.332216955
Atomization free energy at 298.15 K (kcal/mol): -1403.4100733021