Molecule SMILES: OCC1OC2CN3C2C13
Rotational constants A, B, C (GHz): 3.55148, 1.35222, 1.27623
Dipole moment mu (Debye): 1.8834
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1035.5371
Zero-point vibrational energy (Hartree): 0.149606
Internal energy at 0 K (Hartree): -439.024257
Internal energy at 298.15 K (Hartree): -439.017044
Enthalpy at 298.15 K (Hartree): -439.016099
Free energy at 298.15 K (Hartree): -439.056033
Heat capacity at 298.15 K (cal/mol K): 28.746
Atomization energy at 0 K (kcal/mol): -1711.9380508411
Atomization energy at 298.15 K (kcal/mol): -1723.40954287
Atomization enthalpy at 298.15 K (kcal/mol): -1733.484827374
Atomization free energy at 298.15 K (kcal/mol): -1588.744228943