Molecule SMILES: CC(=O)N(C)CCOC
Rotational constants A, B, C (GHz): 2.48314, 0.94428, 0.89172
Dipole moment mu (Debye): 4.0773
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1498.6132
Zero-point vibrational energy (Hartree): 0.191583
Internal energy at 0 K (Hartree): -441.501593
Internal energy at 298.15 K (Hartree): -441.490431
Enthalpy at 298.15 K (Hartree): -441.489487
Free energy at 298.15 K (Hartree): -441.539179
Heat capacity at 298.15 K (cal/mol K): 38.417
Atomization energy at 0 K (kcal/mol): -2010.7854470371
Atomization energy at 298.15 K (kcal/mol): -2023.333117001
Atomization enthalpy at 298.15 K (kcal/mol): -2035.781013034
Atomization free energy at 298.15 K (kcal/mol): -1864.495528885