Molecule SMILES: CC1=NC(CO)C(=N)N1
Rotational constants A, B, C (GHz): 2.19538, 1.45081, 0.9208
Dipole moment mu (Debye): 5.5175
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1260.5032
Zero-point vibrational energy (Hartree): 0.14821
Internal energy at 0 K (Hartree): -435.29827
Internal energy at 298.15 K (Hartree): -435.289209
Enthalpy at 298.15 K (Hartree): -435.288265
Free energy at 298.15 K (Hartree): -435.332297
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -1723.008564619
Atomization energy at 298.15 K (kcal/mol): -1733.3197925071
Atomization enthalpy at 298.15 K (kcal/mol): -1743.39570452
Atomization free energy at 298.15 K (kcal/mol): -1600.867075314