Molecule SMILES: C(C(C=O)C=O)NC=O
Rotational constants A, B, C (GHz): 2.623, 1.03397, 0.81273
Dipole moment mu (Debye): 0.8704
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1358.5924
Zero-point vibrational energy (Hartree): 0.121388
Internal energy at 0 K (Hartree): -475.059566
Internal energy at 298.15 K (Hartree): -475.049856
Enthalpy at 298.15 K (Hartree): -475.048911
Free energy at 298.15 K (Hartree): -475.096855
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1597.7615332731
Atomization energy at 298.15 K (kcal/mol): -1605.888402332
Atomization enthalpy at 298.15 K (kcal/mol): -1614.777694826
Atomization free energy at 298.15 K (kcal/mol): -1491.1421065921