Molecule SMILES: CC(C)OC(=O)N1CC1
Rotational constants A, B, C (GHz): 3.39328, 0.94924, 0.87353
Dipole moment mu (Debye): 2.2601
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1438.6495
Zero-point vibrational energy (Hartree): 0.169118
Internal energy at 0 K (Hartree): -440.305579
Internal energy at 298.15 K (Hartree): -440.295713
Enthalpy at 298.15 K (Hartree): -440.294769
Free energy at 298.15 K (Hartree): -440.34102
Heat capacity at 298.15 K (cal/mol K): 35.232
Atomization energy at 0 K (kcal/mol): -1888.1275178251
Atomization energy at 298.15 K (kcal/mol): -1899.711333965
Atomization enthalpy at 298.15 K (kcal/mol): -1910.973237988
Atomization free energy at 298.15 K (kcal/mol): -1753.86255464