Molecule SMILES: N=C1OCCOC2CC12
Rotational constants A, B, C (GHz): 2.48579, 1.7629, 1.21325
Dipole moment mu (Debye): 2.3966
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1037.5686
Zero-point vibrational energy (Hartree): 0.149615
Internal energy at 0 K (Hartree): -439.066735
Internal energy at 298.15 K (Hartree): -439.059173
Enthalpy at 298.15 K (Hartree): -439.058229
Free energy at 298.15 K (Hartree): -439.098911
Heat capacity at 298.15 K (cal/mol K): 29.702
Atomization energy at 0 K (kcal/mol): -1738.593378143
Atomization energy at 298.15 K (kcal/mol): -1749.845869531
Atomization enthalpy at 298.15 K (kcal/mol): -1759.921781544
Atomization free energy at 298.15 K (kcal/mol): -1615.650559845