Molecule SMILES: C(=O)C(=N)NC(=N)C=O
Rotational constants A, B, C (GHz): 4.33604, 0.845, 0.70718
Dipole moment mu (Debye): 2.1878
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.1034
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1459.2314
Zero-point vibrational energy (Hartree): 0.099644
Internal energy at 0 K (Hartree): -470.018459
Internal energy at 298.15 K (Hartree): -470.009545
Enthalpy at 298.15 K (Hartree): -470.008601
Free energy at 298.15 K (Hartree): -470.053595
Heat capacity at 298.15 K (cal/mol K): 30.452
Atomization energy at 0 K (kcal/mol): -1411.434030885
Atomization energy at 298.15 K (kcal/mol): -1418.282664111
Atomization enthalpy at 298.15 K (kcal/mol): -1425.986592104
Atomization free energy at 298.15 K (kcal/mol): -1316.474348933