Molecule SMILES: CC1=COC(=N)C(=N)N1
Rotational constants A, B, C (GHz): 3.08622, 1.44433, 0.98996
Dipole moment mu (Debye): 4.1977
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1150.9469
Zero-point vibrational energy (Hartree): 0.125699
Internal energy at 0 K (Hartree): -434.099091
Internal energy at 298.15 K (Hartree): -434.090939
Enthalpy at 298.15 K (Hartree): -434.089995
Free energy at 298.15 K (Hartree): -434.131885
Heat capacity at 298.15 K (cal/mol K): 30.811
Atomization energy at 0 K (kcal/mol): -1598.364569422
Atomization energy at 298.15 K (kcal/mol): -1607.469097503
Atomization enthalpy at 298.15 K (kcal/mol): -1616.359017506
Atomization free energy at 298.15 K (kcal/mol): -1488.820323292