Molecule SMILES: C1CC(=O)CC(=C1)C#N
Rotational constants A, B, C (GHz): 3.17204, 1.15875, 0.88364
Dipole moment mu (Debye): 3.9432
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1248.4502
Zero-point vibrational energy (Hartree): 0.125147
Internal energy at 0 K (Hartree): -400.804066
Internal energy at 298.15 K (Hartree): -400.796058
Enthalpy at 298.15 K (Hartree): -400.795114
Free energy at 298.15 K (Hartree): -400.837203
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -1710.784689299
Atomization energy at 298.15 K (kcal/mol): -1719.9808336941
Atomization enthalpy at 298.15 K (kcal/mol): -1728.870753697
Atomization free energy at 298.15 K (kcal/mol): -1602.071892594