Molecule SMILES: OCC12COC1CN2
Rotational constants A, B, C (GHz): 3.64126, 1.78661, 1.46305
Dipole moment mu (Debye): 1.1326
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 885.9488
Zero-point vibrational energy (Hartree): 0.143324
Internal energy at 0 K (Hartree): -400.939407
Internal energy at 298.15 K (Hartree): -400.932069
Enthalpy at 298.15 K (Hartree): -400.931125
Free energy at 298.15 K (Hartree): -400.971308
Heat capacity at 298.15 K (cal/mol K): 27.585
Atomization energy at 0 K (kcal/mol): -1562.5419631391
Atomization energy at 298.15 K (kcal/mol): -1573.0458362901
Atomization enthalpy at 298.15 K (kcal/mol): -1582.529379807
Atomization free energy at 298.15 K (kcal/mol): -1448.5536982711