Molecule SMILES: CC(=O)C1=CCC(=O)N1
Rotational constants A, B, C (GHz): 3.90384, 1.07999, 0.85489
Dipole moment mu (Debye): 4.3806
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1290.4678
Zero-point vibrational energy (Hartree): 0.12331
Internal energy at 0 K (Hartree): -437.960871
Internal energy at 298.15 K (Hartree): -437.952298
Enthalpy at 298.15 K (Hartree): -437.951354
Free energy at 298.15 K (Hartree): -437.994658
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -1672.5053852811
Atomization energy at 298.15 K (kcal/mol): -1681.3463595821
Atomization enthalpy at 298.15 K (kcal/mol): -1690.236279585
Atomization free energy at 298.15 K (kcal/mol): -1563.9444457541