Molecule SMILES: CNC(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.2859, 1.84046, 1.21632
Dipole moment mu (Debye): 2.9357
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1014.0936
Zero-point vibrational energy (Hartree): 0.129347
Internal energy at 0 K (Hartree): -417.091983
Internal energy at 298.15 K (Hartree): -417.083101
Enthalpy at 298.15 K (Hartree): -417.082157
Free energy at 298.15 K (Hartree): -417.125926
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1509.6806049791
Atomization energy at 298.15 K (kcal/mol): -1518.326423981
Atomization enthalpy at 298.15 K (kcal/mol): -1527.216971493
Atomization free energy at 298.15 K (kcal/mol): -1403.351087456