Molecule SMILES: CC(=O)C(=O)C(=O)NC
Rotational constants A, B, C (GHz): 3.17101, 1.01195, 0.89298
Dipole moment mu (Debye): 3.5091
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1577
Electronic spatial extent r2 (Bohr^2): 1345.0178
Zero-point vibrational energy (Hartree): 0.120616
Internal energy at 0 K (Hartree): -475.076388
Internal energy at 298.15 K (Hartree): -475.065987
Enthalpy at 298.15 K (Hartree): -475.065043
Free energy at 298.15 K (Hartree): -475.113496
Heat capacity at 298.15 K (cal/mol K): 34.213
Atomization energy at 0 K (kcal/mol): -1608.3174896711
Atomization energy at 298.15 K (kcal/mol): -1616.0107500111
Atomization enthalpy at 298.15 K (kcal/mol): -1624.900670014
Atomization free energy at 298.15 K (kcal/mol): -1501.584483861