Molecule SMILES: N=COC1=NNC(=N)N1
Rotational constants A, B, C (GHz): 6.93581, 0.87523, 0.77911
Dipole moment mu (Debye): 2.3101
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1368.3678
Zero-point vibrational energy (Hartree): 0.102181
Internal energy at 0 K (Hartree): -466.186958
Internal energy at 298.15 K (Hartree): -466.178827
Enthalpy at 298.15 K (Hartree): -466.177882
Free energy at 298.15 K (Hartree): -466.220367
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -1356.293560037
Atomization energy at 298.15 K (kcal/mol): -1363.632905301
Atomization enthalpy at 298.15 K (kcal/mol): -1371.336205785
Atomization free energy at 298.15 K (kcal/mol): -1259.889979876