Molecule SMILES: C1C2OC3=NCCN3C12
Rotational constants A, B, C (GHz): 3.70412, 1.67099, 1.31407
Dipole moment mu (Debye): 4.0329
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 961.773
Zero-point vibrational energy (Hartree): 0.13959
Internal energy at 0 K (Hartree): -418.002138
Internal energy at 298.15 K (Hartree): -417.995593
Enthalpy at 298.15 K (Hartree): -417.994649
Free energy at 298.15 K (Hartree): -418.032984
Heat capacity at 298.15 K (cal/mol K): 26.418
Atomization energy at 0 K (kcal/mol): -1686.129860689
Atomization energy at 298.15 K (kcal/mol): -1697.131975986
Atomization enthalpy at 298.15 K (kcal/mol): -1706.614891994
Atomization free energy at 298.15 K (kcal/mol): -1568.98585306