Molecule SMILES: CCOC1CN(C)C1=O
Rotational constants A, B, C (GHz): 3.59571, 0.90532, 0.78953
Dipole moment mu (Debye): 2.6377
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1525.1959
Zero-point vibrational energy (Hartree): 0.169363
Internal energy at 0 K (Hartree): -440.299512
Internal energy at 298.15 K (Hartree): -440.289407
Enthalpy at 298.15 K (Hartree): -440.288462
Free energy at 298.15 K (Hartree): -440.335512
Heat capacity at 298.15 K (cal/mol K): 34.878
Atomization energy at 0 K (kcal/mol): -1884.320420722
Atomization energy at 298.15 K (kcal/mol): -1895.754262211
Atomization enthalpy at 298.15 K (kcal/mol): -1907.015538725
Atomization free energy at 298.15 K (kcal/mol): -1750.4062350681