Molecule SMILES: OCC12COC3CN1C23
Rotational constants A, B, C (GHz): 3.32914, 1.43927, 1.2578
Dipole moment mu (Debye): 1.5009
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1031.1646
Zero-point vibrational energy (Hartree): 0.149327
Internal energy at 0 K (Hartree): -439.027598
Internal energy at 298.15 K (Hartree): -439.020175
Enthalpy at 298.15 K (Hartree): -439.019231
Free energy at 298.15 K (Hartree): -439.059682
Heat capacity at 298.15 K (cal/mol K): 29.199
Atomization energy at 0 K (kcal/mol): -1714.0345584101
Atomization energy at 298.15 K (kcal/mol): -1725.374273549
Atomization enthalpy at 298.15 K (kcal/mol): -1735.450185562
Atomization free energy at 298.15 K (kcal/mol): -1591.034009284