Molecule SMILES: OCC12COC1C1CN21
Rotational constants A, B, C (GHz): 2.72973, 1.60929, 1.29749
Dipole moment mu (Debye): 1.4441
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1015.1208
Zero-point vibrational energy (Hartree): 0.148383
Internal energy at 0 K (Hartree): -438.994067
Internal energy at 298.15 K (Hartree): -438.986519
Enthalpy at 298.15 K (Hartree): -438.985575
Free energy at 298.15 K (Hartree): -439.026091
Heat capacity at 298.15 K (cal/mol K): 29.812
Atomization energy at 0 K (kcal/mol): -1692.993554131
Atomization energy at 298.15 K (kcal/mol): -1704.254830645
Atomization enthalpy at 298.15 K (kcal/mol): -1714.330742658
Atomization free energy at 298.15 K (kcal/mol): -1569.955354465