Molecule SMILES: CCC(=O)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.20641, 0.9885, 0.88346
Dipole moment mu (Debye): 2.8905
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0828
HOMO-LUMO gap (Hartree): 0.1562
Electronic spatial extent r2 (Bohr^2): 1358.2737
Zero-point vibrational energy (Hartree): 0.120731
Internal energy at 0 K (Hartree): -475.08056
Internal energy at 298.15 K (Hartree): -475.070292
Enthalpy at 298.15 K (Hartree): -475.069348
Free energy at 298.15 K (Hartree): -475.117898
Heat capacity at 298.15 K (cal/mol K): 34.61
Atomization energy at 0 K (kcal/mol): -1610.9354572191
Atomization energy at 298.15 K (kcal/mol): -1618.712176256
Atomization enthalpy at 298.15 K (kcal/mol): -1627.602096259
Atomization free energy at 298.15 K (kcal/mol): -1504.346778479