Molecule SMILES: CC(O)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.50617, 1.21932, 1.02761
Dipole moment mu (Debye): 4.8792
Isotropic polarizability alpha (Bohr^3): 60.28
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1105.603
Zero-point vibrational energy (Hartree): 0.116853
Internal energy at 0 K (Hartree): -436.984796
Internal energy at 298.15 K (Hartree): -436.976096
Enthalpy at 298.15 K (Hartree): -436.975152
Free energy at 298.15 K (Hartree): -437.018762
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1454.6907362911
Atomization energy at 298.15 K (kcal/mol): -1462.562209187
Atomization enthalpy at 298.15 K (kcal/mol): -1470.859760694
Atomization free energy at 298.15 K (kcal/mol): -1355.113215608