Molecule SMILES: OC1(COC1C#N)C=O
Rotational constants A, B, C (GHz): 2.81565, 1.2903, 1.08673
Dipole moment mu (Debye): 3.9748
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1093.128
Zero-point vibrational energy (Hartree): 0.098913
Internal energy at 0 K (Hartree): -473.808676
Internal energy at 298.15 K (Hartree): -473.800327
Enthalpy at 298.15 K (Hartree): -473.799382
Free energy at 298.15 K (Hartree): -473.842186
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1440.6684201771
Atomization energy at 298.15 K (kcal/mol): -1447.872223497
Atomization enthalpy at 298.15 K (kcal/mol): -1455.575523981
Atomization free energy at 298.15 K (kcal/mol): -1345.048598757