Molecule SMILES: c1cc([nH]c1)C#CC=O
Rotational constants A, B, C (GHz): 7.74187, 0.66806, 0.61499
Dipole moment mu (Debye): 5.5196
Isotropic polarizability alpha (Bohr^3): 96.39
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1565
Electronic spatial extent r2 (Bohr^2): 1686.3056
Zero-point vibrational energy (Hartree): 0.101903
Internal energy at 0 K (Hartree): -399.57108
Internal energy at 298.15 K (Hartree): -399.563111
Enthalpy at 298.15 K (Hartree): -399.562167
Free energy at 298.15 K (Hartree): -399.604594
Heat capacity at 298.15 K (cal/mol K): 28.297
Atomization energy at 0 K (kcal/mol): -1564.9264973391
Atomization energy at 298.15 K (kcal/mol): -1572.3700090971
Atomization enthalpy at 298.15 K (kcal/mol): -1580.07393709
Atomization free energy at 298.15 K (kcal/mol): -1469.8212332991