Molecule SMILES: CN=c1cc[nH]c(=O)o1
Rotational constants A, B, C (GHz): 2.90121, 1.45071, 0.97295
Dipole moment mu (Debye): 3.7144
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1148.8419
Zero-point vibrational energy (Hartree): 0.1132
Internal energy at 0 K (Hartree): -454.01038
Internal energy at 298.15 K (Hartree): -454.002146
Enthalpy at 298.15 K (Hartree): -454.001202
Free energy at 298.15 K (Hartree): -454.044792
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1554.968557018
Atomization energy at 298.15 K (kcal/mol): -1563.133076617
Atomization enthalpy at 298.15 K (kcal/mol): -1571.430000615
Atomization free energy at 298.15 K (kcal/mol): -1453.177184583