Molecule SMILES: OC1(C#N)C2OC1C=C2
Rotational constants A, B, C (GHz): 2.73956, 1.86088, 1.38551
Dipole moment mu (Debye): 1.226
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 904.7941
Zero-point vibrational energy (Hartree): 0.10015
Internal energy at 0 K (Hartree): -436.632387
Internal energy at 298.15 K (Hartree): -436.62506
Enthalpy at 298.15 K (Hartree): -436.624116
Free energy at 298.15 K (Hartree): -436.663917
Heat capacity at 298.15 K (cal/mol K): 28.357
Atomization energy at 0 K (kcal/mol): -1466.721338839
Atomization energy at 298.15 K (kcal/mol): -1474.5670838661
Atomization enthalpy at 298.15 K (kcal/mol): -1482.2710118591
Atomization free energy at 298.15 K (kcal/mol): -1370.115073271