Molecule SMILES: OCC12OCC1C1NC21
Rotational constants A, B, C (GHz): 2.64343, 1.67384, 1.31237
Dipole moment mu (Debye): 2.4504
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1010.4801
Zero-point vibrational energy (Hartree): 0.147768
Internal energy at 0 K (Hartree): -438.991965
Internal energy at 298.15 K (Hartree): -438.984117
Enthalpy at 298.15 K (Hartree): -438.983172
Free energy at 298.15 K (Hartree): -439.024311
Heat capacity at 298.15 K (cal/mol K): 30.548
Atomization energy at 0 K (kcal/mol): -1691.6745302131
Atomization energy at 298.15 K (kcal/mol): -1702.7475540271
Atomization enthalpy at 298.15 K (kcal/mol): -1712.8228385311
Atomization free energy at 298.15 K (kcal/mol): -1568.8383884451