Molecule SMILES: CC1=CC2C3C2C(=O)N13
Rotational constants A, B, C (GHz): 2.58628, 2.08611, 1.42138
Dipole moment mu (Debye): 3.5136
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 923.5857
Zero-point vibrational energy (Hartree): 0.124711
Internal energy at 0 K (Hartree): -400.731582
Internal energy at 298.15 K (Hartree): -400.724501
Enthalpy at 298.15 K (Hartree): -400.723557
Free energy at 298.15 K (Hartree): -400.762931
Heat capacity at 298.15 K (cal/mol K): 28.009
Atomization energy at 0 K (kcal/mol): -1665.3003269431
Atomization energy at 298.15 K (kcal/mol): -1675.0781721811
Atomization enthalpy at 298.15 K (kcal/mol): -1683.968092184
Atomization free energy at 298.15 K (kcal/mol): -1555.4655441461