Molecule SMILES: OCC1COC2CN1C2
Rotational constants A, B, C (GHz): 3.14591, 1.35274, 1.13726
Dipole moment mu (Debye): 1.9036
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1118.1766
Zero-point vibrational energy (Hartree): 0.17364
Internal energy at 0 K (Hartree): -440.236251
Internal energy at 298.15 K (Hartree): -440.228618
Enthalpy at 298.15 K (Hartree): -440.227674
Free energy at 298.15 K (Hartree): -440.268276
Heat capacity at 298.15 K (cal/mol K): 30.676
Atomization energy at 0 K (kcal/mol): -1844.6235738731
Atomization energy at 298.15 K (kcal/mol): -1857.60861761
Atomization enthalpy at 298.15 K (kcal/mol): -1868.870521633
Atomization free energy at 298.15 K (kcal/mol): -1708.2150399441