Molecule SMILES: C(C(=O)NC=O)NC=O
Rotational constants A, B, C (GHz): 6.50035, 0.66087, 0.60211
Dipole moment mu (Debye): 2.6243
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1705.9555
Zero-point vibrational energy (Hartree): 0.111144
Internal energy at 0 K (Hartree): -491.152638
Internal energy at 298.15 K (Hartree): -491.143186
Enthalpy at 298.15 K (Hartree): -491.142242
Free energy at 298.15 K (Hartree): -491.189831
Heat capacity at 298.15 K (cal/mol K): 31.22
Atomization energy at 0 K (kcal/mol): -1507.5608795771
Atomization energy at 298.15 K (kcal/mol): -1514.960465705
Atomization enthalpy at 298.15 K (kcal/mol): -1523.257389703
Atomization free energy at 298.15 K (kcal/mol): -1407.2585859991