Molecule SMILES: CN(C(=O)CO)C(=N)N
Rotational constants A, B, C (GHz): 3.21668, 1.09919, 0.83172
Dipole moment mu (Debye): 1.6953
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1338.37
Zero-point vibrational energy (Hartree): 0.147099
Internal energy at 0 K (Hartree): -472.439015
Internal energy at 298.15 K (Hartree): -472.42929
Enthalpy at 298.15 K (Hartree): -472.428346
Free energy at 298.15 K (Hartree): -472.474106
Heat capacity at 298.15 K (cal/mol K): 35.361
Atomization energy at 0 K (kcal/mol): -1674.651466061
Atomization energy at 298.15 K (kcal/mol): -1684.545400464
Atomization enthalpy at 298.15 K (kcal/mol): -1694.621312477
Atomization free energy at 298.15 K (kcal/mol): -1552.92162266