Molecule SMILES: C1N=C2NCCN3C1C23
Rotational constants A, B, C (GHz): 3.02418, 2.01159, 1.56849
Dipole moment mu (Debye): 1.0314
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 885.9421
Zero-point vibrational energy (Hartree): 0.152563
Internal energy at 0 K (Hartree): -398.084921
Internal energy at 298.15 K (Hartree): -398.078558
Enthalpy at 298.15 K (Hartree): -398.077613
Free energy at 298.15 K (Hartree): -398.115239
Heat capacity at 298.15 K (cal/mol K): 26.865
Atomization energy at 0 K (kcal/mol): -1725.805999741
Atomization energy at 298.15 K (kcal/mol): -1737.81087442
Atomization enthalpy at 298.15 K (kcal/mol): -1747.886158924
Atomization free energy at 298.15 K (kcal/mol): -1601.593103227