Molecule SMILES: N=C1OCCOC11CC1
Rotational constants A, B, C (GHz): 2.50771, 1.826, 1.19713
Dipole moment mu (Debye): 2.7598
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1042.2865
Zero-point vibrational energy (Hartree): 0.148781
Internal energy at 0 K (Hartree): -439.077811
Internal energy at 298.15 K (Hartree): -439.070034
Enthalpy at 298.15 K (Hartree): -439.06909
Free energy at 298.15 K (Hartree): -439.110276
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1745.543667827
Atomization energy at 298.15 K (kcal/mol): -1756.66124478
Atomization enthalpy at 298.15 K (kcal/mol): -1766.737156793
Atomization free energy at 298.15 K (kcal/mol): -1622.78219963