Molecule SMILES: OC1C(OC1=O)C#N
Rotational constants A, B, C (GHz): 3.72047, 1.58485, 1.22439
Dipole moment mu (Debye): 3.2686
Isotropic polarizability alpha (Bohr^3): 52.32
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 905.4411
Zero-point vibrational energy (Hartree): 0.07106
Internal energy at 0 K (Hartree): -434.551671
Internal energy at 298.15 K (Hartree): -434.544364
Enthalpy at 298.15 K (Hartree): -434.54342
Free energy at 298.15 K (Hartree): -434.583788
Heat capacity at 298.15 K (cal/mol K): 24.955
Atomization energy at 0 K (kcal/mol): -1183.5861404941
Atomization energy at 298.15 K (kcal/mol): -1188.777522451
Atomization enthalpy at 298.15 K (kcal/mol): -1194.7030899381
Atomization free energy at 298.15 K (kcal/mol): -1109.5902792141