Molecule SMILES: OCC12NC1C1OCC21
Rotational constants A, B, C (GHz): 3.4962, 1.28001, 1.14072
Dipole moment mu (Debye): 2.2066
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1102.8646
Zero-point vibrational energy (Hartree): 0.148307
Internal energy at 0 K (Hartree): -438.99149
Internal energy at 298.15 K (Hartree): -438.983749
Enthalpy at 298.15 K (Hartree): -438.982805
Free energy at 298.15 K (Hartree): -439.023893
Heat capacity at 298.15 K (cal/mol K): 30.081
Atomization energy at 0 K (kcal/mol): -1691.376463438
Atomization energy at 298.15 K (kcal/mol): -1702.516630715
Atomization enthalpy at 298.15 K (kcal/mol): -1712.592542728
Atomization free energy at 298.15 K (kcal/mol): -1568.576089683