Molecule SMILES: C#Cc1ccc(=O)[nH]n1
Rotational constants A, B, C (GHz): 5.78017, 1.04671, 0.88623
Dipole moment mu (Debye): 2.8232
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1201.8803
Zero-point vibrational energy (Hartree): 0.090333
Internal energy at 0 K (Hartree): -415.613706
Internal energy at 298.15 K (Hartree): -415.606447
Enthalpy at 298.15 K (Hartree): -415.605503
Free energy at 298.15 K (Hartree): -415.645514
Heat capacity at 298.15 K (cal/mol K): 27.558
Atomization energy at 0 K (kcal/mol): -1443.070524629
Atomization energy at 298.15 K (kcal/mol): -1450.070387524
Atomization enthalpy at 298.15 K (kcal/mol): -1457.181319512
Atomization free energy at 298.15 K (kcal/mol): -1353.272104202