Molecule SMILES: C(C(=O)NC=O)OC=O
Rotational constants A, B, C (GHz): 5.22028, 0.74618, 0.66596
Dipole moment mu (Debye): 7.3202
Isotropic polarizability alpha (Bohr^3): 62.58
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1552.9708
Zero-point vibrational energy (Hartree): 0.098446
Internal energy at 0 K (Hartree): -511.015552
Internal energy at 298.15 K (Hartree): -511.006395
Enthalpy at 298.15 K (Hartree): -511.005451
Free energy at 298.15 K (Hartree): -511.051211
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1433.8091192981
Atomization energy at 298.15 K (kcal/mol): -1440.505267837
Atomization enthalpy at 298.15 K (kcal/mol): -1448.20919583
Atomization free energy at 298.15 K (kcal/mol): -1339.281791047