Molecule SMILES: C1C2OCOC3CN1C23
Rotational constants A, B, C (GHz): 2.81976, 2.07602, 1.48281
Dipole moment mu (Debye): 1.1269
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 900.7743
Zero-point vibrational energy (Hartree): 0.150779
Internal energy at 0 K (Hartree): -439.02737
Internal energy at 298.15 K (Hartree): -439.0208
Enthalpy at 298.15 K (Hartree): -439.019856
Free energy at 298.15 K (Hartree): -439.058543
Heat capacity at 298.15 K (cal/mol K): 26.687
Atomization energy at 0 K (kcal/mol): -1713.8914863581
Atomization energy at 298.15 K (kcal/mol): -1725.766466674
Atomization enthalpy at 298.15 K (kcal/mol): -1735.842378687
Atomization free energy at 298.15 K (kcal/mol): -1590.319276533