Molecule SMILES: C#Cc1ccn(c1)C=O
Rotational constants A, B, C (GHz): 6.68371, 0.89479, 0.78914
Dipole moment mu (Debye): 1.6102
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1342.2387
Zero-point vibrational energy (Hartree): 0.100945
Internal energy at 0 K (Hartree): -399.575378
Internal energy at 298.15 K (Hartree): -399.567638
Enthalpy at 298.15 K (Hartree): -399.566694
Free energy at 298.15 K (Hartree): -399.607739
Heat capacity at 298.15 K (cal/mol K): 28.941
Atomization energy at 0 K (kcal/mol): -1567.623531021
Atomization energy at 298.15 K (kcal/mol): -1575.21074234
Atomization enthalpy at 298.15 K (kcal/mol): -1582.914670333
Atomization free energy at 298.15 K (kcal/mol): -1471.794749104