Molecule SMILES: OC1C2OC1(C#N)C2=O
Rotational constants A, B, C (GHz): 2.05934, 1.88026, 1.18244
Dipole moment mu (Debye): 3.9439
Isotropic polarizability alpha (Bohr^3): 61.74
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 989.3898
Zero-point vibrational energy (Hartree): 0.075837
Internal energy at 0 K (Hartree): -472.556791
Internal energy at 298.15 K (Hartree): -472.549336
Enthalpy at 298.15 K (Hartree): -472.548392
Free energy at 298.15 K (Hartree): -472.588932
Heat capacity at 298.15 K (cal/mol K): 27.447
Atomization energy at 0 K (kcal/mol): -1282.9509356261
Atomization energy at 298.15 K (kcal/mol): -1288.938626504
Atomization enthalpy at 298.15 K (kcal/mol): -1295.456562487
Atomization free energy at 298.15 K (kcal/mol): -1199.843016157