Molecule SMILES: CC(C=O)C(=O)NC=O
Rotational constants A, B, C (GHz): 2.6375, 1.16035, 0.83205
Dipole moment mu (Debye): 4.636
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1322.8856
Zero-point vibrational energy (Hartree): 0.121373
Internal energy at 0 K (Hartree): -475.08375
Internal energy at 298.15 K (Hartree): -475.07417
Enthalpy at 298.15 K (Hartree): -475.073225
Free energy at 298.15 K (Hartree): -475.119118
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1612.9372109291
Atomization energy at 298.15 K (kcal/mol): -1621.145656158
Atomization enthalpy at 298.15 K (kcal/mol): -1630.034948652
Atomization free energy at 298.15 K (kcal/mol): -1505.112339459