Molecule SMILES: CCOC(=N)C1COC1
Rotational constants A, B, C (GHz): 4.7571, 0.77098, 0.74078
Dipole moment mu (Debye): 1.9955
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1607.9453
Zero-point vibrational energy (Hartree): 0.170603
Internal energy at 0 K (Hartree): -440.269669
Internal energy at 298.15 K (Hartree): -440.260141
Enthalpy at 298.15 K (Hartree): -440.259197
Free energy at 298.15 K (Hartree): -440.305486
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1865.5936696351
Atomization energy at 298.15 K (kcal/mol): -1877.389583817
Atomization enthalpy at 298.15 K (kcal/mol): -1888.65148784
Atomization free energy at 298.15 K (kcal/mol): -1731.564649834