Molecule SMILES: CC(=O)C1C2CC(=O)N12
Rotational constants A, B, C (GHz): 3.17766, 1.37871, 1.1883
Dipole moment mu (Debye): 5.4101
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1070.3185
Zero-point vibrational energy (Hartree): 0.122361
Internal energy at 0 K (Hartree): -437.881317
Internal energy at 298.15 K (Hartree): -437.873049
Enthalpy at 298.15 K (Hartree): -437.872104
Free energy at 298.15 K (Hartree): -437.914583
Heat capacity at 298.15 K (cal/mol K): 30.36
Atomization energy at 0 K (kcal/mol): -1622.5845342951
Atomization energy at 298.15 K (kcal/mol): -1631.6168988411
Atomization enthalpy at 298.15 K (kcal/mol): -1640.506191335
Atomization free energy at 298.15 K (kcal/mol): -1513.6966625791