Molecule SMILES: OCC1(COC1)C1CN1
Rotational constants A, B, C (GHz): 2.46107, 1.38745, 1.08025
Dipole moment mu (Debye): 3.57
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1175.2095
Zero-point vibrational energy (Hartree): 0.171094
Internal energy at 0 K (Hartree): -440.218518
Internal energy at 298.15 K (Hartree): -440.209473
Enthalpy at 298.15 K (Hartree): -440.208529
Free energy at 298.15 K (Hartree): -440.25252
Heat capacity at 298.15 K (cal/mol K): 33.493
Atomization energy at 0 K (kcal/mol): -1833.4959567761
Atomization energy at 298.15 K (kcal/mol): -1845.594957805
Atomization enthalpy at 298.15 K (kcal/mol): -1856.856861828
Atomization free energy at 298.15 K (kcal/mol): -1698.32800814