Molecule SMILES: CC1CC2=NNC(=O)N12
Rotational constants A, B, C (GHz): 2.80797, 1.62378, 1.08677
Dipole moment mu (Debye): 3.843
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1076.829
Zero-point vibrational energy (Hartree): 0.12583
Internal energy at 0 K (Hartree): -434.079109
Internal energy at 298.15 K (Hartree): -434.071227
Enthalpy at 298.15 K (Hartree): -434.070283
Free energy at 298.15 K (Hartree): -434.111967
Heat capacity at 298.15 K (cal/mol K): 29.056
Atomization energy at 0 K (kcal/mol): -1585.825684584
Atomization energy at 298.15 K (kcal/mol): -1595.0996400951
Atomization enthalpy at 298.15 K (kcal/mol): -1603.9895600981
Atomization free energy at 298.15 K (kcal/mol): -1476.3215990301