Molecule SMILES: CC1=CC2NC2C2NC12
Rotational constants A, B, C (GHz): 2.75087, 1.69454, 1.2087
Dipole moment mu (Debye): 2.4892
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1065.05
Zero-point vibrational energy (Hartree): 0.161915
Internal energy at 0 K (Hartree): -382.029607
Internal energy at 298.15 K (Hartree): -382.022082
Enthalpy at 298.15 K (Hartree): -382.021138
Free energy at 298.15 K (Hartree): -382.061311
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1839.700138259
Atomization energy at 298.15 K (kcal/mol): -1851.8650277331
Atomization enthalpy at 298.15 K (kcal/mol): -1862.533935751
Atomization free energy at 298.15 K (kcal/mol): -1709.979595252