Molecule SMILES: CC1=CC2NC2C(=O)N1
Rotational constants A, B, C (GHz): 2.46319, 1.70436, 1.09267
Dipole moment mu (Debye): 3.2381
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1097.3647
Zero-point vibrational energy (Hartree): 0.13806
Internal energy at 0 K (Hartree): -418.036644
Internal energy at 298.15 K (Hartree): -418.028895
Enthalpy at 298.15 K (Hartree): -418.027951
Free energy at 298.15 K (Hartree): -418.068781
Heat capacity at 298.15 K (cal/mol K): 30.133
Atomization energy at 0 K (kcal/mol): -1707.7826862431
Atomization energy at 298.15 K (kcal/mol): -1718.029280704
Atomization enthalpy at 298.15 K (kcal/mol): -1727.512196712
Atomization free energy at 298.15 K (kcal/mol): -1591.4487927331