Molecule SMILES: C(C=O)N=CNC(=O)N
Rotational constants A, B, C (GHz): 5.26786, 0.62615, 0.58132
Dipole moment mu (Debye): 6.4963
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1819.4015
Zero-point vibrational energy (Hartree): 0.122207
Internal energy at 0 K (Hartree): -471.241312
Internal energy at 298.15 K (Hartree): -471.231481
Enthalpy at 298.15 K (Hartree): -471.230536
Free energy at 298.15 K (Hartree): -471.277917
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -1550.933674148
Atomization energy at 298.15 K (kcal/mol): -1558.983987109
Atomization enthalpy at 298.15 K (kcal/mol): -1567.873279603
Atomization free energy at 298.15 K (kcal/mol): -1443.524841145