Molecule SMILES: CC(=N)OCC1CCO1
Rotational constants A, B, C (GHz): 4.57881, 0.73429, 0.6767
Dipole moment mu (Debye): 2.6054
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1691.3177
Zero-point vibrational energy (Hartree): 0.169878
Internal energy at 0 K (Hartree): -440.272165
Internal energy at 298.15 K (Hartree): -440.262458
Enthalpy at 298.15 K (Hartree): -440.261514
Free energy at 298.15 K (Hartree): -440.308424
Heat capacity at 298.15 K (cal/mol K): 33.882
Atomization energy at 0 K (kcal/mol): -1867.159932099
Atomization energy at 298.15 K (kcal/mol): -1878.84352217
Atomization enthalpy at 298.15 K (kcal/mol): -1890.105426193
Atomization free energy at 298.15 K (kcal/mol): -1733.408271276