Molecule SMILES: N=C1OCC11CC2OC12
Rotational constants A, B, C (GHz): 3.16636, 1.47842, 1.23782
Dipole moment mu (Debye): 3.8843
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1014.267
Zero-point vibrational energy (Hartree): 0.124455
Internal energy at 0 K (Hartree): -437.831547
Internal energy at 298.15 K (Hartree): -437.824232
Enthalpy at 298.15 K (Hartree): -437.823287
Free energy at 298.15 K (Hartree): -437.863604
Heat capacity at 298.15 K (cal/mol K): 27.946
Atomization energy at 0 K (kcal/mol): -1591.353411365
Atomization energy at 298.15 K (kcal/mol): -1600.983791988
Atomization enthalpy at 298.15 K (kcal/mol): -1609.873084482
Atomization free energy at 298.15 K (kcal/mol): -1481.706881268