Molecule SMILES: C#Cc1cc(=O)[nH]nc1
Rotational constants A, B, C (GHz): 3.72698, 1.21486, 0.91621
Dipole moment mu (Debye): 3.1659
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0816
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 1164.9891
Zero-point vibrational energy (Hartree): 0.090421
Internal energy at 0 K (Hartree): -415.614847
Internal energy at 298.15 K (Hartree): -415.607566
Enthalpy at 298.15 K (Hartree): -415.606621
Free energy at 298.15 K (Hartree): -415.646727
Heat capacity at 298.15 K (cal/mol K): 27.538
Atomization energy at 0 K (kcal/mol): -1443.786512398
Atomization energy at 298.15 K (kcal/mol): -1450.772570095
Atomization enthalpy at 298.15 K (kcal/mol): -1457.882874574
Atomization free energy at 298.15 K (kcal/mol): -1354.033272619