Molecule SMILES: C#Cc1ccc(=O)[nH]c1
Rotational constants A, B, C (GHz): 5.65874, 1.0163, 0.86156
Dipole moment mu (Debye): 3.1582
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1243.6021
Zero-point vibrational energy (Hartree): 0.102394
Internal energy at 0 K (Hartree): -399.591459
Internal energy at 298.15 K (Hartree): -399.584049
Enthalpy at 298.15 K (Hartree): -399.583104
Free energy at 298.15 K (Hartree): -399.623331
Heat capacity at 298.15 K (cal/mol K): 28.571
Atomization energy at 0 K (kcal/mol): -1577.71450325
Atomization energy at 298.15 K (kcal/mol): -1585.5087925391
Atomization enthalpy at 298.15 K (kcal/mol): -1593.212093023
Atomization free energy at 298.15 K (kcal/mol): -1481.578869432