Molecule SMILES: C1CC2(C1)COC(=O)N2
Rotational constants A, B, C (GHz): 4.12504, 1.13806, 1.06001
Dipole moment mu (Debye): 5.1055
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1167.8616
Zero-point vibrational energy (Hartree): 0.149708
Internal energy at 0 K (Hartree): -439.130471
Internal energy at 298.15 K (Hartree): -439.122788
Enthalpy at 298.15 K (Hartree): -439.121844
Free energy at 298.15 K (Hartree): -439.162938
Heat capacity at 298.15 K (cal/mol K): 29.639
Atomization energy at 0 K (kcal/mol): -1778.588291767
Atomization energy at 298.15 K (kcal/mol): -1789.764854566
Atomization enthalpy at 298.15 K (kcal/mol): -1799.840766579
Atomization free energy at 298.15 K (kcal/mol): -1655.828078588