Molecule SMILES: OCC12CN1CC1OC21
Rotational constants A, B, C (GHz): 2.79289, 1.48441, 1.36435
Dipole moment mu (Debye): 0.8192
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1019.4425
Zero-point vibrational energy (Hartree): 0.148577
Internal energy at 0 K (Hartree): -439.034831
Internal energy at 298.15 K (Hartree): -439.027185
Enthalpy at 298.15 K (Hartree): -439.026241
Free energy at 298.15 K (Hartree): -439.067121
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1718.573331007
Atomization energy at 298.15 K (kcal/mol): -1729.773111639
Atomization enthalpy at 298.15 K (kcal/mol): -1739.849023652
Atomization free energy at 298.15 K (kcal/mol): -1595.702048735