Molecule SMILES: OC1C(O)C1(O)C#N
Rotational constants A, B, C (GHz): 3.5696, 1.55505, 1.47566
Dipole moment mu (Debye): 3.5559
Isotropic polarizability alpha (Bohr^3): 55.3
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 870.1806
Zero-point vibrational energy (Hartree): 0.094123
Internal energy at 0 K (Hartree): -435.712226
Internal energy at 298.15 K (Hartree): -435.704575
Enthalpy at 298.15 K (Hartree): -435.703631
Free energy at 298.15 K (Hartree): -435.743902
Heat capacity at 298.15 K (cal/mol K): 28.399
Atomization energy at 0 K (kcal/mol): -1283.9932280751
Atomization energy at 298.15 K (kcal/mol): -1290.745852424
Atomization enthalpy at 298.15 K (kcal/mol): -1297.857411921
Atomization free energy at 298.15 K (kcal/mol): -1196.349673554