Molecule SMILES: OC1C(CC1C#N)C=O
Rotational constants A, B, C (GHz): 3.37378, 1.08262, 0.91491
Dipole moment mu (Debye): 2.6947
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1234.455
Zero-point vibrational energy (Hartree): 0.122935
Internal energy at 0 K (Hartree): -437.892358
Internal energy at 298.15 K (Hartree): -437.883532
Enthalpy at 298.15 K (Hartree): -437.882588
Free energy at 298.15 K (Hartree): -437.926839
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1629.5128611641
Atomization energy at 298.15 K (kcal/mol): -1638.1950756881
Atomization enthalpy at 298.15 K (kcal/mol): -1647.084995691
Atomization free energy at 298.15 K (kcal/mol): -1521.3874128831