Molecule SMILES: C#Cc1ccc[nH]c1=O
Rotational constants A, B, C (GHz): 3.08113, 1.50138, 1.00948
Dipole moment mu (Debye): 4.1825
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1571
Electronic spatial extent r2 (Bohr^2): 1092.7461
Zero-point vibrational energy (Hartree): 0.102373
Internal energy at 0 K (Hartree): -399.590536
Internal energy at 298.15 K (Hartree): -399.583131
Enthalpy at 298.15 K (Hartree): -399.582187
Free energy at 298.15 K (Hartree): -399.622399
Heat capacity at 298.15 K (cal/mol K): 28.537
Atomization energy at 0 K (kcal/mol): -1577.135312443
Atomization energy at 298.15 K (kcal/mol): -1584.932739277
Atomization enthalpy at 298.15 K (kcal/mol): -1592.63666727
Atomization free energy at 298.15 K (kcal/mol): -1480.994031044