Molecule SMILES: CC12NC1C(=O)C1NC21
Rotational constants A, B, C (GHz): 2.67549, 1.67291, 1.29944
Dipole moment mu (Debye): 4.2287
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1008.7181
Zero-point vibrational energy (Hartree): 0.136728
Internal energy at 0 K (Hartree): -417.967234
Internal energy at 298.15 K (Hartree): -417.959679
Enthalpy at 298.15 K (Hartree): -417.958735
Free energy at 298.15 K (Hartree): -417.999016
Heat capacity at 298.15 K (cal/mol K): 29.799
Atomization energy at 0 K (kcal/mol): -1664.2272865531
Atomization energy at 298.15 K (kcal/mol): -1674.59561776
Atomization enthalpy at 298.15 K (kcal/mol): -1684.078533768
Atomization free energy at 298.15 K (kcal/mol): -1547.670627348