Molecule SMILES: N=C1OCOC11COC1
Rotational constants A, B, C (GHz): 2.87122, 1.58043, 1.2154
Dipole moment mu (Debye): 2.9421
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1015.2219
Zero-point vibrational energy (Hartree): 0.125003
Internal energy at 0 K (Hartree): -475.00597
Internal energy at 298.15 K (Hartree): -474.998302
Enthalpy at 298.15 K (Hartree): -474.997357
Free energy at 298.15 K (Hartree): -475.038868
Heat capacity at 298.15 K (cal/mol K): 27.888
Atomization energy at 0 K (kcal/mol): -1564.129560909
Atomization energy at 298.15 K (kcal/mol): -1573.537803346
Atomization enthalpy at 298.15 K (kcal/mol): -1582.42709584
Atomization free energy at 298.15 K (kcal/mol): -1454.754742209