Molecule SMILES: OC1(COC1C=O)C#N
Rotational constants A, B, C (GHz): 2.38341, 1.35486, 1.1248
Dipole moment mu (Debye): 3.5728
Isotropic polarizability alpha (Bohr^3): 63.16
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1094.0457
Zero-point vibrational energy (Hartree): 0.097823
Internal energy at 0 K (Hartree): -473.801354
Internal energy at 298.15 K (Hartree): -473.792461
Enthalpy at 298.15 K (Hartree): -473.791517
Free energy at 298.15 K (Hartree): -473.835972
Heat capacity at 298.15 K (cal/mol K): 30.564
Atomization energy at 0 K (kcal/mol): -1436.0737992791
Atomization energy at 298.15 K (kcal/mol): -1442.936237703
Atomization enthalpy at 298.15 K (kcal/mol): -1450.640165696
Atomization free energy at 298.15 K (kcal/mol): -1341.149257831