Molecule SMILES: C(C=O)OC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.56286, 0.76052, 0.65505
Dipole moment mu (Debye): 3.1841
Isotropic polarizability alpha (Bohr^3): 60.29
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1575.2791
Zero-point vibrational energy (Hartree): 0.097651
Internal energy at 0 K (Hartree): -511.019565
Internal energy at 298.15 K (Hartree): -511.009943
Enthalpy at 298.15 K (Hartree): -511.008999
Free energy at 298.15 K (Hartree): -511.05661
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1436.3273129151
Atomization energy at 298.15 K (kcal/mol): -1442.7316697691
Atomization enthalpy at 298.15 K (kcal/mol): -1450.4355977621
Atomization free energy at 298.15 K (kcal/mol): -1342.669712138