Molecule SMILES: CC1COC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.20249, 1.44583, 1.10817
Dipole moment mu (Debye): 5.5289
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1099.0711
Zero-point vibrational energy (Hartree): 0.14885
Internal energy at 0 K (Hartree): -439.099147
Internal energy at 298.15 K (Hartree): -439.091199
Enthalpy at 298.15 K (Hartree): -439.090255
Free energy at 298.15 K (Hartree): -439.131788
Heat capacity at 298.15 K (cal/mol K): 30.216
Atomization energy at 0 K (kcal/mol): -1758.9321998511
Atomization energy at 298.15 K (kcal/mol): -1769.942472765
Atomization enthalpy at 298.15 K (kcal/mol): -1780.018384778
Atomization free energy at 298.15 K (kcal/mol): -1636.281173238