Molecule SMILES: C(=O)(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 3.60147, 1.63582, 1.24536
Dipole moment mu (Debye): 3.808
Isotropic polarizability alpha (Bohr^3): 52.45
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0894
HOMO-LUMO gap (Hartree): 0.152
Electronic spatial extent r2 (Bohr^2): 920.541
Zero-point vibrational energy (Hartree): 0.082571
Internal energy at 0 K (Hartree): -451.862667
Internal energy at 298.15 K (Hartree): -451.85431
Enthalpy at 298.15 K (Hartree): -451.853366
Free energy at 298.15 K (Hartree): -451.896351
Heat capacity at 298.15 K (cal/mol K): 28.932
Atomization energy at 0 K (kcal/mol): -1229.7921382
Atomization energy at 298.15 K (kcal/mol): -1235.212560942
Atomization enthalpy at 298.15 K (kcal/mol): -1241.731124434
Atomization free energy at 298.15 K (kcal/mol): -1149.785995718