Molecule SMILES: CC1=NC(=N)OC(N)=C1
Rotational constants A, B, C (GHz): 2.1134, 1.79461, 0.97677
Dipole moment mu (Debye): 6.6237
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1165.2939
Zero-point vibrational energy (Hartree): 0.124259
Internal energy at 0 K (Hartree): -434.116257
Internal energy at 298.15 K (Hartree): -434.107715
Enthalpy at 298.15 K (Hartree): -434.10677
Free energy at 298.15 K (Hartree): -434.149572
Heat capacity at 298.15 K (cal/mol K): 31.952
Atomization energy at 0 K (kcal/mol): -1609.136388916
Atomization energy at 298.15 K (kcal/mol): -1617.996188487
Atomization enthalpy at 298.15 K (kcal/mol): -1626.885480981
Atomization free energy at 298.15 K (kcal/mol): -1499.919074975