Molecule SMILES: OCC1(O)CNCC1=O
Rotational constants A, B, C (GHz): 2.64352, 1.48892, 1.18217
Dipole moment mu (Debye): 1.2621
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1077.1979
Zero-point vibrational energy (Hartree): 0.148406
Internal energy at 0 K (Hartree): -476.23111
Internal energy at 298.15 K (Hartree): -476.222601
Enthalpy at 298.15 K (Hartree): -476.221656
Free energy at 298.15 K (Hartree): -476.264066
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1705.0643172551
Atomization energy at 298.15 K (kcal/mol): -1715.721930111
Atomization enthalpy at 298.15 K (kcal/mol): -1725.797214615
Atomization free energy at 298.15 K (kcal/mol): -1582.354932305