Molecule SMILES: CC1(C)OC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.63922, 1.58809, 1.32869
Dipole moment mu (Debye): 5.127
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1033.3734
Zero-point vibrational energy (Hartree): 0.147101
Internal energy at 0 K (Hartree): -439.115389
Internal energy at 298.15 K (Hartree): -439.107166
Enthalpy at 298.15 K (Hartree): -439.106222
Free energy at 298.15 K (Hartree): -439.147879
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1769.1242010291
Atomization energy at 298.15 K (kcal/mol): -1779.961908968
Atomization enthalpy at 298.15 K (kcal/mol): -1790.037820981
Atomization free energy at 298.15 K (kcal/mol): -1646.378420557