Molecule SMILES: CC1=CC2CN2C(=O)N1
Rotational constants A, B, C (GHz): 2.64081, 1.67441, 1.10018
Dipole moment mu (Debye): 4.2589
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1088.8247
Zero-point vibrational energy (Hartree): 0.13736
Internal energy at 0 K (Hartree): -418.036803
Internal energy at 298.15 K (Hartree): -418.028895
Enthalpy at 298.15 K (Hartree): -418.027951
Free energy at 298.15 K (Hartree): -418.069362
Heat capacity at 298.15 K (cal/mol K): 30.211
Atomization energy at 0 K (kcal/mol): -1707.8824601741
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): -1591.8133754621