Molecule SMILES: CC1OC1(CC=O)C#N
Rotational constants A, B, C (GHz): 2.4193, 1.27631, 0.96312
Dipole moment mu (Debye): 2.2294
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1212.8887
Zero-point vibrational energy (Hartree): 0.121096
Internal energy at 0 K (Hartree): -437.883241
Internal energy at 298.15 K (Hartree): -437.873925
Enthalpy at 298.15 K (Hartree): -437.872981
Free energy at 298.15 K (Hartree): -437.918072
Heat capacity at 298.15 K (cal/mol K): 32.519
Atomization energy at 0 K (kcal/mol): -1623.7918616111
Atomization energy at 298.15 K (kcal/mol): -1632.166596725
Atomization enthalpy at 298.15 K (kcal/mol): -1641.056516728
Atomization free energy at 298.15 K (kcal/mol): -1515.88604148