Molecule SMILES: C(C=O)C(=O)NCC=O
Rotational constants A, B, C (GHz): 3.73263, 0.65763, 0.61492
Dipole moment mu (Debye): 2.8116
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1752.0949
Zero-point vibrational energy (Hartree): 0.120731
Internal energy at 0 K (Hartree): -475.065321
Internal energy at 298.15 K (Hartree): -475.055418
Enthalpy at 298.15 K (Hartree): -475.054474
Free energy at 298.15 K (Hartree): -475.102779
Heat capacity at 298.15 K (cal/mol K): 32.77
Atomization energy at 0 K (kcal/mol): -1601.372847568
Atomization energy at 298.15 K (kcal/mol): -1609.37860739
Atomization enthalpy at 298.15 K (kcal/mol): -1618.268527393
Atomization free energy at 298.15 K (kcal/mol): -1494.859469908