Molecule SMILES: CN1CC(=O)C12COC2
Rotational constants A, B, C (GHz): 2.1099, 1.76339, 1.14522
Dipole moment mu (Debye): 3.1952
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1098.2517
Zero-point vibrational energy (Hartree): 0.146097
Internal energy at 0 K (Hartree): -439.045266
Internal energy at 298.15 K (Hartree): -439.036612
Enthalpy at 298.15 K (Hartree): -439.035668
Free energy at 298.15 K (Hartree): -439.078955
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1725.1213874221
Atomization energy at 298.15 K (kcal/mol): -1735.688638982
Atomization enthalpy at 298.15 K (kcal/mol): -1745.764550995
Atomization free energy at 298.15 K (kcal/mol): -1603.127990241