Molecule SMILES: OCC12NC1C1COC21
Rotational constants A, B, C (GHz): 3.33566, 1.34007, 1.16823
Dipole moment mu (Debye): 3.233
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1089.3948
Zero-point vibrational energy (Hartree): 0.148264
Internal energy at 0 K (Hartree): -438.991575
Internal energy at 298.15 K (Hartree): -438.983788
Enthalpy at 298.15 K (Hartree): -438.982844
Free energy at 298.15 K (Hartree): -439.024072
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1691.4298017031
Atomization energy at 298.15 K (kcal/mol): -1702.541103566
Atomization enthalpy at 298.15 K (kcal/mol): -1712.617015579
Atomization free energy at 298.15 K (kcal/mol): -1568.688413794