Molecule SMILES: OC1CC(=O)C1CC#N
Rotational constants A, B, C (GHz): 2.70908, 1.1901, 0.91745
Dipole moment mu (Debye): 6.9041
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1239.8024
Zero-point vibrational energy (Hartree): 0.122515
Internal energy at 0 K (Hartree): -437.899835
Internal energy at 298.15 K (Hartree): -437.890886
Enthalpy at 298.15 K (Hartree): -437.889942
Free energy at 298.15 K (Hartree): -437.934497
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1634.2047459571
Atomization energy at 298.15 K (kcal/mol): -1642.809776874
Atomization enthalpy at 298.15 K (kcal/mol): -1651.699696877
Atomization free energy at 298.15 K (kcal/mol): -1526.192876805