Molecule SMILES: CC1(O)C(C=O)C1C#N
Rotational constants A, B, C (GHz): 1.69843, 1.57433, 1.03504
Dipole moment mu (Debye): 4.2298
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1184.2736
Zero-point vibrational energy (Hartree): 0.121147
Internal energy at 0 K (Hartree): -437.892959
Internal energy at 298.15 K (Hartree): -437.883582
Enthalpy at 298.15 K (Hartree): -437.882638
Free energy at 298.15 K (Hartree): -437.927226
Heat capacity at 298.15 K (cal/mol K): 33.613
Atomization energy at 0 K (kcal/mol): -1629.8899940731
Atomization energy at 298.15 K (kcal/mol): -1638.2264511381
Atomization enthalpy at 298.15 K (kcal/mol): -1647.116371141
Atomization free energy at 298.15 K (kcal/mol): -1521.6302588661