Molecule SMILES: N=C1OC2CC3OCC123
Rotational constants A, B, C (GHz): 3.05297, 1.68982, 1.28479
Dipole moment mu (Debye): 1.7298
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 968.3672
Zero-point vibrational energy (Hartree): 0.125531
Internal energy at 0 K (Hartree): -437.833583
Internal energy at 298.15 K (Hartree): -437.826718
Enthalpy at 298.15 K (Hartree): -437.825774
Free energy at 298.15 K (Hartree): -437.864882
Heat capacity at 298.15 K (cal/mol K): 26.99
Atomization energy at 0 K (kcal/mol): -1592.631019689
Atomization energy at 298.15 K (kcal/mol): -1602.5437793621
Atomization enthalpy at 298.15 K (kcal/mol): -1611.433699365
Atomization free energy at 298.15 K (kcal/mol): -1482.5088377701