Molecule SMILES: OC12CC(=O)C1N1CC21
Rotational constants A, B, C (GHz): 2.45767, 1.88185, 1.34261
Dipole moment mu (Debye): 2.8552
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 952.7929
Zero-point vibrational energy (Hartree): 0.123064
Internal energy at 0 K (Hartree): -437.817366
Internal energy at 298.15 K (Hartree): -437.809932
Enthalpy at 298.15 K (Hartree): -437.808988
Free energy at 298.15 K (Hartree): -437.848984
Heat capacity at 298.15 K (cal/mol K): 29.596
Atomization energy at 0 K (kcal/mol): -1582.4547062361
Atomization energy at 298.15 K (kcal/mol): -1592.010413288
Atomization enthalpy at 298.15 K (kcal/mol): -1600.900333291
Atomization free energy at 298.15 K (kcal/mol): -1472.532699688