Molecule SMILES: OC12CN3CC1OCC23
Rotational constants A, B, C (GHz): 2.40193, 2.21976, 1.70112
Dipole moment mu (Debye): 0.5633
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 870.7282
Zero-point vibrational energy (Hartree): 0.150905
Internal energy at 0 K (Hartree): -439.043502
Internal energy at 298.15 K (Hartree): -439.036946
Enthalpy at 298.15 K (Hartree): -439.036002
Free energy at 298.15 K (Hartree): -439.073947
Heat capacity at 298.15 K (cal/mol K): 27.859
Atomization energy at 0 K (kcal/mol): -1724.014461546
Atomization energy at 298.15 K (kcal/mol): -1735.8982269881
Atomization enthalpy at 298.15 K (kcal/mol): -1745.974139001
Atomization free energy at 298.15 K (kcal/mol): -1599.985425169