Molecule SMILES: OCC12NC3CC1OC23
Rotational constants A, B, C (GHz): 3.03528, 1.53206, 1.38423
Dipole moment mu (Debye): 2.1781
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 989.9843
Zero-point vibrational energy (Hartree): 0.149711
Internal energy at 0 K (Hartree): -439.015764
Internal energy at 298.15 K (Hartree): -439.008589
Enthalpy at 298.15 K (Hartree): -439.007645
Free energy at 298.15 K (Hartree): -439.047496
Heat capacity at 298.15 K (cal/mol K): 28.845
Atomization energy at 0 K (kcal/mol): -1706.608616904
Atomization energy at 298.15 K (kcal/mol): -1718.103954275
Atomization enthalpy at 298.15 K (kcal/mol): -1728.179866288
Atomization free energy at 298.15 K (kcal/mol): -1583.3871846101