Molecule SMILES: NC(=N)C(=N)OC=O
Rotational constants A, B, C (GHz): 4.65309, 1.2679, 1.01982
Dipole moment mu (Debye): 3.0689
Isotropic polarizability alpha (Bohr^3): 58.88
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1063.2346
Zero-point vibrational energy (Hartree): 0.094807
Internal energy at 0 K (Hartree): -431.945582
Internal energy at 298.15 K (Hartree): -431.937491
Enthalpy at 298.15 K (Hartree): -431.936547
Free energy at 298.15 K (Hartree): -431.978731
Heat capacity at 298.15 K (cal/mol K): 28.329
Atomization energy at 0 K (kcal/mol): -1269.55110844
Atomization energy at 298.15 K (kcal/mol): -1276.02700132
Atomization enthalpy at 298.15 K (kcal/mol): -1283.138560817
Atomization free energy at 298.15 K (kcal/mol): -1182.47168451