Molecule SMILES: COC(=N)N1N=CN=N1
Rotational constants A, B, C (GHz): 4.69706, 1.16394, 0.93832
Dipole moment mu (Debye): 1.5185
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1175.7378
Zero-point vibrational energy (Hartree): 0.102085
Internal energy at 0 K (Hartree): -466.165171
Internal energy at 298.15 K (Hartree): -466.157394
Enthalpy at 298.15 K (Hartree): -466.15645
Free energy at 298.15 K (Hartree): -466.198372
Heat capacity at 298.15 K (cal/mol K): 26.969
Atomization energy at 0 K (kcal/mol): -1342.622021454
Atomization energy at 298.15 K (kcal/mol): -1350.183504904
Atomization enthalpy at 298.15 K (kcal/mol): -1357.887432897
Atomization free energy at 298.15 K (kcal/mol): -1246.087919421