Molecule SMILES: N=C1OC23CC12COC3
Rotational constants A, B, C (GHz): 3.21168, 1.61125, 1.45248
Dipole moment mu (Debye): 1.6545
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 931.4587
Zero-point vibrational energy (Hartree): 0.126016
Internal energy at 0 K (Hartree): -437.838548
Internal energy at 298.15 K (Hartree): -437.831721
Enthalpy at 298.15 K (Hartree): -437.830777
Free energy at 298.15 K (Hartree): -437.869658
Heat capacity at 298.15 K (cal/mol K): 27.187
Atomization energy at 0 K (kcal/mol): -1595.746601874
Atomization energy at 298.15 K (kcal/mol): -1605.6832068891
Atomization enthalpy at 298.15 K (kcal/mol): -1614.573126892
Atomization free energy at 298.15 K (kcal/mol): -1485.5058207541