Molecule SMILES: CCN(C=O)C1COC1
Rotational constants A, B, C (GHz): 2.3894, 1.23697, 0.97818
Dipole moment mu (Debye): 4.9264
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1288.9757
Zero-point vibrational energy (Hartree): 0.170692
Internal energy at 0 K (Hartree): -440.280711
Internal energy at 298.15 K (Hartree): -440.271301
Enthalpy at 298.15 K (Hartree): -440.270356
Free energy at 298.15 K (Hartree): -440.315759
Heat capacity at 298.15 K (cal/mol K): 33.514
Atomization energy at 0 K (kcal/mol): -1872.522624013
Atomization energy at 298.15 K (kcal/mol): -1884.392584257
Atomization enthalpy at 298.15 K (kcal/mol): -1895.653860771
Atomization free energy at 298.15 K (kcal/mol): -1738.011049791