Molecule SMILES: CC1=CC2C3N2C1C3=O
Rotational constants A, B, C (GHz): 2.63446, 1.88748, 1.32909
Dipole moment mu (Debye): 2.762
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 966.343
Zero-point vibrational energy (Hartree): 0.124875
Internal energy at 0 K (Hartree): -400.72985
Internal energy at 298.15 K (Hartree): -400.722712
Enthalpy at 298.15 K (Hartree): -400.721768
Free energy at 298.15 K (Hartree): -400.761341
Heat capacity at 298.15 K (cal/mol K): 27.953
Atomization energy at 0 K (kcal/mol): -1664.213481355
Atomization energy at 298.15 K (kcal/mol): -1673.9555585801
Atomization enthalpy at 298.15 K (kcal/mol): -1682.845478583
Atomization free energy at 298.15 K (kcal/mol): -1554.4678048361