Molecule SMILES: N=C1COC2=NCCN12
Rotational constants A, B, C (GHz): 3.08716, 1.71371, 1.12529
Dipole moment mu (Debye): 1.7065
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1030.5855
Zero-point vibrational energy (Hartree): 0.127942
Internal energy at 0 K (Hartree): -434.098245
Internal energy at 298.15 K (Hartree): -434.090936
Enthalpy at 298.15 K (Hartree): -434.089992
Free energy at 298.15 K (Hartree): -434.130793
Heat capacity at 298.15 K (cal/mol K): 26.85
Atomization energy at 0 K (kcal/mol): -1597.833696808
Atomization energy at 298.15 K (kcal/mol): -1607.467214976
Atomization enthalpy at 298.15 K (kcal/mol): -1616.357134979
Atomization free energy at 298.15 K (kcal/mol): -1488.135083464