Molecule SMILES: N=C1OCC11CCOC1
Rotational constants A, B, C (GHz): 3.16323, 1.274, 1.17374
Dipole moment mu (Debye): 1.7428
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1108.0757
Zero-point vibrational energy (Hartree): 0.149584
Internal energy at 0 K (Hartree): -439.084698
Internal energy at 298.15 K (Hartree): -439.076864
Enthalpy at 298.15 K (Hartree): -439.07592
Free energy at 298.15 K (Hartree): -439.117951
Heat capacity at 298.15 K (cal/mol K): 29.259
Atomization energy at 0 K (kcal/mol): -1749.86532231
Atomization energy at 298.15 K (kcal/mol): -1760.9471312501
Atomization enthalpy at 298.15 K (kcal/mol): -1771.023043263
Atomization free energy at 298.15 K (kcal/mol): -1627.5983312051