Molecule SMILES: C(=O)(C(=N)N)C(=N)N
Rotational constants A, B, C (GHz): 3.47872, 1.72959, 1.19045
Dipole moment mu (Debye): 4.2315
Isotropic polarizability alpha (Bohr^3): 62.68
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0755
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 954.5261
Zero-point vibrational energy (Hartree): 0.107223
Internal energy at 0 K (Hartree): -412.06154
Internal energy at 298.15 K (Hartree): -412.053248
Enthalpy at 298.15 K (Hartree): -412.052303
Free energy at 298.15 K (Hartree): -412.094875
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1330.044858567
Atomization energy at 298.15 K (kcal/mol): -1337.283174882
Atomization enthalpy at 298.15 K (kcal/mol): -1344.987102875
Atomization free energy at 298.15 K (kcal/mol): -1236.344587178