Molecule SMILES: ON=C1C2NC3C2NC13
Rotational constants A, B, C (GHz): 3.37234, 1.52222, 1.3045
Dipole moment mu (Debye): 1.5198
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 975.004
Zero-point vibrational energy (Hartree): 0.126963
Internal energy at 0 K (Hartree): -433.942439
Internal energy at 298.15 K (Hartree): -433.93576
Enthalpy at 298.15 K (Hartree): -433.934816
Free energy at 298.15 K (Hartree): -433.97346
Heat capacity at 298.15 K (cal/mol K): 27.232
Atomization energy at 0 K (kcal/mol): -1500.064029554
Atomization energy at 298.15 K (kcal/mol): -1510.0928783921
Atomization enthalpy at 298.15 K (kcal/mol): -1518.982798395
Atomization free energy at 298.15 K (kcal/mol): -1389.407209967