Molecule SMILES: CCN(C)C(=O)COC
Rotational constants A, B, C (GHz): 3.44418, 0.81567, 0.71312
Dipole moment mu (Debye): 4.2575
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1683.8145
Zero-point vibrational energy (Hartree): 0.191331
Internal energy at 0 K (Hartree): -441.49579
Internal energy at 298.15 K (Hartree): -441.484453
Enthalpy at 298.15 K (Hartree): -441.483509
Free energy at 298.15 K (Hartree): -441.533577
Heat capacity at 298.15 K (cal/mol K): 38.604
Atomization energy at 0 K (kcal/mol): -2007.14401231
Atomization energy at 298.15 K (kcal/mol): -2019.581868199
Atomization enthalpy at 298.15 K (kcal/mol): -2032.0297642321
Atomization free energy at 298.15 K (kcal/mol): -1860.980223467