Molecule SMILES: CN1C2COC(=O)C12
Rotational constants A, B, C (GHz): 3.2682, 2.16039, 1.82804
Dipole moment mu (Debye): 3.7155
Isotropic polarizability alpha (Bohr^3): 60.95
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 774.8606
Zero-point vibrational energy (Hartree): 0.120091
Internal energy at 0 K (Hartree): -399.805369
Internal energy at 298.15 K (Hartree): -399.798636
Enthalpy at 298.15 K (Hartree): -399.797692
Free energy at 298.15 K (Hartree): -399.836189
Heat capacity at 298.15 K (cal/mol K): 25.351
Atomization energy at 0 K (kcal/mol): -1478.774531711
Atomization energy at 298.15 K (kcal/mol): -1487.880942319
Atomization enthalpy at 298.15 K (kcal/mol): -1496.178493826
Atomization free energy at 298.15 K (kcal/mol): -1377.478891386