Molecule SMILES: CC12OCC1N1CCC21
Rotational constants A, B, C (GHz): 2.79711, 1.71185, 1.48614
Dipole moment mu (Debye): 0.2488
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 991.3604
Zero-point vibrational energy (Hartree): 0.171882
Internal energy at 0 K (Hartree): -403.078811
Internal energy at 298.15 K (Hartree): -403.07113
Enthalpy at 298.15 K (Hartree): -403.070185
Free energy at 298.15 K (Hartree): -403.110826
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -1882.504409676
Atomization energy at 298.15 K (kcal/mol): -1895.45996049
Atomization enthalpy at 298.15 K (kcal/mol): -1906.721237004
Atomization free energy at 298.15 K (kcal/mol): -1746.345624329