Molecule SMILES: CC(=O)N1CCC1C=O
Rotational constants A, B, C (GHz): 2.81017, 1.19915, 0.92561
Dipole moment mu (Debye): 3.8219
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1271.2264
Zero-point vibrational energy (Hartree): 0.145483
Internal energy at 0 K (Hartree): -439.111884
Internal energy at 298.15 K (Hartree): -439.102273
Enthalpy at 298.15 K (Hartree): -439.101329
Free energy at 298.15 K (Hartree): -439.1477
Heat capacity at 298.15 K (cal/mol K): 32.772
Atomization energy at 0 K (kcal/mol): -1766.924781984
Atomization energy at 298.15 K (kcal/mol): -1776.8915074311
Atomization enthalpy at 298.15 K (kcal/mol): -1786.967419444
Atomization free energy at 298.15 K (kcal/mol): -1646.266096446