Molecule SMILES: CC12NC3(C)C1NC23C
Rotational constants A, B, C (GHz): 2.27727, 1.68308, 1.46168
Dipole moment mu (Debye): 1.6596
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1065.3675
Zero-point vibrational energy (Hartree): 0.181562
Internal energy at 0 K (Hartree): -383.181898
Internal energy at 298.15 K (Hartree): -383.172894
Enthalpy at 298.15 K (Hartree): -383.17195
Free energy at 298.15 K (Hartree): -383.214671
Heat capacity at 298.15 K (cal/mol K): 35.225
Atomization energy at 0 K (kcal/mol): -1934.921491464
Atomization energy at 298.15 K (kcal/mol): -1947.935400615
Atomization enthalpy at 298.15 K (kcal/mol): -1959.790300643
Atomization free energy at 298.15 K (kcal/mol): -1792.5007938061