Molecule SMILES: CC(=O)N1C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.88838, 1.08321, 0.90171
Dipole moment mu (Debye): 1.3316
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1250.9017
Zero-point vibrational energy (Hartree): 0.12188
Internal energy at 0 K (Hartree): -437.880218
Internal energy at 298.15 K (Hartree): -437.871663
Enthalpy at 298.15 K (Hartree): -437.870719
Free energy at 298.15 K (Hartree): -437.914264
Heat capacity at 298.15 K (cal/mol K): 30.651
Atomization energy at 0 K (kcal/mol): -1621.8949019041
Atomization energy at 298.15 K (kcal/mol): -1630.747171367
Atomization enthalpy at 298.15 K (kcal/mol): -1639.63709137
Atomization free energy at 298.15 K (kcal/mol): -1513.4964872081