Molecule SMILES: CC(=O)NC(=O)CC=O
Rotational constants A, B, C (GHz): 3.80651, 0.76651, 0.6808
Dipole moment mu (Debye): 4.7575
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1607.9606
Zero-point vibrational energy (Hartree): 0.120669
Internal energy at 0 K (Hartree): -475.088281
Internal energy at 298.15 K (Hartree): -475.078296
Enthalpy at 298.15 K (Hartree): -475.077352
Free energy at 298.15 K (Hartree): -475.125549
Heat capacity at 298.15 K (cal/mol K): 33.207
Atomization energy at 0 K (kcal/mol): -1615.780454208
Atomization energy at 298.15 K (kcal/mol): -1623.734758292
Atomization enthalpy at 298.15 K (kcal/mol): -1632.624678295
Atomization free energy at 298.15 K (kcal/mol): -1509.147849838