Molecule SMILES: CN(C=O)C(=N)N
Rotational constants A, B, C (GHz): 4.67789, 2.1175, 1.49974
Dipole moment mu (Debye): 3.9929
Isotropic polarizability alpha (Bohr^3): 57.6
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 778.9852
Zero-point vibrational energy (Hartree): 0.114043
Internal energy at 0 K (Hartree): -357.927353
Internal energy at 298.15 K (Hartree): -357.919782
Enthalpy at 298.15 K (Hartree): -357.918838
Free energy at 298.15 K (Hartree): -357.959056
Heat capacity at 298.15 K (cal/mol K): 26.806
Atomization energy at 0 K (kcal/mol): -1298.293530676
Atomization energy at 298.15 K (kcal/mol): -1305.98428098
Atomization enthalpy at 298.15 K (kcal/mol): -1313.689463991
Atomization free energy at 298.15 K (kcal/mol): -1206.318909037