Molecule SMILES: C(C(=O)C(=O)N)NC=O
Rotational constants A, B, C (GHz): 4.09668, 0.8024, 0.6737
Dipole moment mu (Debye): 5.1671
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0827
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1547.0652
Zero-point vibrational energy (Hartree): 0.110895
Internal energy at 0 K (Hartree): -491.154307
Internal energy at 298.15 K (Hartree): -491.144741
Enthalpy at 298.15 K (Hartree): -491.143797
Free energy at 298.15 K (Hartree): -491.190793
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1508.6081920981
Atomization energy at 298.15 K (kcal/mol): -1515.9362422
Atomization enthalpy at 298.15 K (kcal/mol): -1524.233166198
Atomization free energy at 298.15 K (kcal/mol): -1407.862249657