Molecule SMILES: CC1OC2=CNC=C2O1
Rotational constants A, B, C (GHz): 4.72826, 1.30556, 1.06097
Dipole moment mu (Debye): 1.2616
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1098.9588
Zero-point vibrational energy (Hartree): 0.125632
Internal energy at 0 K (Hartree): -437.900411
Internal energy at 298.15 K (Hartree): -437.892876
Enthalpy at 298.15 K (Hartree): -437.891932
Free energy at 298.15 K (Hartree): -437.932353
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1634.5661911411
Atomization energy at 298.15 K (kcal/mol): -1644.058519784
Atomization enthalpy at 298.15 K (kcal/mol): -1652.948439787
Atomization free energy at 298.15 K (kcal/mol): -1524.847497509