Molecule SMILES: OCC1C2C3OC3CN12
Rotational constants A, B, C (GHz): 2.92368, 1.40429, 1.34579
Dipole moment mu (Debye): 1.8628
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1032.295
Zero-point vibrational energy (Hartree): 0.148638
Internal energy at 0 K (Hartree): -439.022492
Internal energy at 298.15 K (Hartree): -439.014771
Enthalpy at 298.15 K (Hartree): -439.013827
Free energy at 298.15 K (Hartree): -439.055042
Heat capacity at 298.15 K (cal/mol K): 29.869
Atomization energy at 0 K (kcal/mol): -1710.8304974561
Atomization energy at 298.15 K (kcal/mol): -1721.983214913
Atomization enthalpy at 298.15 K (kcal/mol): -1732.059126926
Atomization free energy at 298.15 K (kcal/mol): -1588.122367524