Molecule SMILES: CNC(=O)N(C=O)C=O
Rotational constants A, B, C (GHz): 3.08514, 1.09199, 0.8362
Dipole moment mu (Debye): 5.7844
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1315.843
Zero-point vibrational energy (Hartree): 0.110446
Internal energy at 0 K (Hartree): -491.147821
Internal energy at 298.15 K (Hartree): -491.138144
Enthalpy at 298.15 K (Hartree): -491.137199
Free energy at 298.15 K (Hartree): -491.18349
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1504.538168724
Atomization energy at 298.15 K (kcal/mol): -1511.796565327
Atomization enthalpy at 298.15 K (kcal/mol): -1520.092861816
Atomization free energy at 298.15 K (kcal/mol): -1403.27955143