Molecule SMILES: N=C1OC2C3OC3C12
Rotational constants A, B, C (GHz): 4.45363, 2.13516, 1.92023
Dipole moment mu (Debye): 3.6187
Isotropic polarizability alpha (Bohr^3): 57.82
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 705.6279
Zero-point vibrational energy (Hartree): 0.096144
Internal energy at 0 K (Hartree): -398.531715
Internal energy at 298.15 K (Hartree): -398.525995
Enthalpy at 298.15 K (Hartree): -398.525051
Free energy at 298.15 K (Hartree): -398.561478
Heat capacity at 298.15 K (cal/mol K): 22.542
Atomization energy at 0 K (kcal/mol): -1307.3968037391
Atomization energy at 298.15 K (kcal/mol): -1315.361775476
Atomization enthalpy at 298.15 K (kcal/mol): -1322.473334973
Atomization free energy at 298.15 K (kcal/mol): -1218.808848173