Molecule SMILES: C(C=O)OC(=O)NC=O
Rotational constants A, B, C (GHz): 6.35383, 0.65881, 0.62846
Dipole moment mu (Debye): 4.2794
Isotropic polarizability alpha (Bohr^3): 62.57
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1664.2518
Zero-point vibrational energy (Hartree): 0.097949
Internal energy at 0 K (Hartree): -511.018407
Internal energy at 298.15 K (Hartree): -511.009086
Enthalpy at 298.15 K (Hartree): -511.008142
Free energy at 298.15 K (Hartree): -511.055087
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1435.6006574931
Atomization energy at 298.15 K (kcal/mol): -1442.193894556
Atomization enthalpy at 298.15 K (kcal/mol): -1449.897822549
Atomization free energy at 298.15 K (kcal/mol): -1341.714015931