Molecule SMILES: CN1C=CC2OC2C1=O
Rotational constants A, B, C (GHz): 2.76545, 1.76819, 1.18092
Dipole moment mu (Debye): 3.4506
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1017.2498
Zero-point vibrational energy (Hartree): 0.125279
Internal energy at 0 K (Hartree): -437.906981
Internal energy at 298.15 K (Hartree): -437.899243
Enthalpy at 298.15 K (Hartree): -437.898299
Free energy at 298.15 K (Hartree): -437.939668
Heat capacity at 298.15 K (cal/mol K): 28.822
Atomization energy at 0 K (kcal/mol): -1638.688925271
Atomization energy at 298.15 K (kcal/mol): -1648.0538695871
Atomization enthalpy at 298.15 K (kcal/mol): -1656.94378959
Atomization free energy at 298.15 K (kcal/mol): -1529.437725844