Molecule SMILES: c1ccn(c(=O)c1)C=O
Rotational constants A, B, C (GHz): 2.7798, 1.64649, 1.03403
Dipole moment mu (Debye): 3.5901
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1601
Electronic spatial extent r2 (Bohr^2): 1059.9428
Zero-point vibrational energy (Hartree): 0.102839
Internal energy at 0 K (Hartree): -436.774466
Internal energy at 298.15 K (Hartree): -436.767386
Enthalpy at 298.15 K (Hartree): -436.766442
Free energy at 298.15 K (Hartree): -436.806217
Heat capacity at 298.15 K (cal/mol K): 26.628
Atomization energy at 0 K (kcal/mol): -1555.8771900501
Atomization energy at 298.15 K (kcal/mol): -1563.8779298
Atomization enthalpy at 298.15 K (kcal/mol): -1571.581857793
Atomization free energy at 298.15 K (kcal/mol): -1459.409603971