Molecule SMILES: CN=CNC(=N)C=O
Rotational constants A, B, C (GHz): 3.60521, 1.34023, 1.01346
Dipole moment mu (Debye): 4.0287
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1124.5421
Zero-point vibrational energy (Hartree): 0.11796
Internal energy at 0 K (Hartree): -395.989785
Internal energy at 298.15 K (Hartree): -395.981278
Enthalpy at 298.15 K (Hartree): -395.980334
Free energy at 298.15 K (Hartree): -396.023561
Heat capacity at 298.15 K (cal/mol K): 29.284
Atomization energy at 0 K (kcal/mol): -1433.622121616
Atomization energy at 298.15 K (kcal/mol): -1441.614703749
Atomization enthalpy at 298.15 K (kcal/mol): -1449.912255256
Atomization free energy at 298.15 K (kcal/mol): -1333.821207729