Molecule SMILES: CC(=O)N(C)C1COC1
Rotational constants A, B, C (GHz): 3.39743, 1.03847, 0.91051
Dipole moment mu (Debye): 2.6741
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1336.7064
Zero-point vibrational energy (Hartree): 0.169756
Internal energy at 0 K (Hartree): -440.286748
Internal energy at 298.15 K (Hartree): -440.276931
Enthalpy at 298.15 K (Hartree): -440.275987
Free energy at 298.15 K (Hartree): -440.322622
Heat capacity at 298.15 K (cal/mol K): 34.413
Atomization energy at 0 K (kcal/mol): -1876.310895846
Atomization energy at 298.15 K (kcal/mol): -1887.925459927
Atomization enthalpy at 298.15 K (kcal/mol): -1899.18736395
Atomization free energy at 298.15 K (kcal/mol): -1742.317644058