Molecule SMILES: OCC(=O)C1CN2CC12
Rotational constants A, B, C (GHz): 3.9986, 0.97425, 0.96149
Dipole moment mu (Debye): 1.6957
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1281.1366
Zero-point vibrational energy (Hartree): 0.147168
Internal energy at 0 K (Hartree): -439.044475
Internal energy at 298.15 K (Hartree): -439.036014
Enthalpy at 298.15 K (Hartree): -439.03507
Free energy at 298.15 K (Hartree): -439.078521
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1724.6250278031
Atomization energy at 298.15 K (kcal/mol): -1735.3133886
Atomization enthalpy at 298.15 K (kcal/mol): -1745.389300613
Atomization free energy at 298.15 K (kcal/mol): -1602.8556513351