Molecule SMILES: C1OC11C2NC2C2NC12
Rotational constants A, B, C (GHz): 2.88841, 1.76594, 1.37701
Dipole moment mu (Debye): 1.5129
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 952.7243
Zero-point vibrational energy (Hartree): 0.137794
Internal energy at 0 K (Hartree): -417.922502
Internal energy at 298.15 K (Hartree): -417.915696
Enthalpy at 298.15 K (Hartree): -417.914752
Free energy at 298.15 K (Hartree): -417.953536
Heat capacity at 298.15 K (cal/mol K): 27.899
Atomization energy at 0 K (kcal/mol): -1636.157553965
Atomization energy at 298.15 K (kcal/mol): -1646.9958894131
Atomization enthalpy at 298.15 K (kcal/mol): -1656.478805421
Atomization free energy at 298.15 K (kcal/mol): -1519.131518028