Molecule SMILES: N=C1OC2C3OC3C2=C1
Rotational constants A, B, C (GHz): 4.5556, 1.37496, 1.23646
Dipole moment mu (Debye): 3.6906
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 975.1872
Zero-point vibrational energy (Hartree): 0.101841
Internal energy at 0 K (Hartree): -436.620792
Internal energy at 298.15 K (Hartree): -436.614389
Enthalpy at 298.15 K (Hartree): -436.613444
Free energy at 298.15 K (Hartree): -436.65166
Heat capacity at 298.15 K (cal/mol K): 25.309
Atomization energy at 0 K (kcal/mol): -1459.445371984
Atomization energy at 298.15 K (kcal/mol): -1467.870935327
Atomization enthalpy at 298.15 K (kcal/mol): -1475.574235811
Atomization free energy at 298.15 K (kcal/mol): -1362.423695458