Molecule SMILES: C1CC(=O)C(=C1)CC#N
Rotational constants A, B, C (GHz): 3.17222, 1.12691, 0.84437
Dipole moment mu (Debye): 3.2936
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1294.3327
Zero-point vibrational energy (Hartree): 0.124559
Internal energy at 0 K (Hartree): -400.809374
Internal energy at 298.15 K (Hartree): -400.801032
Enthalpy at 298.15 K (Hartree): -400.800088
Free energy at 298.15 K (Hartree): -400.843564
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1714.1155070711
Atomization energy at 298.15 K (kcal/mol): -1723.1020634601
Atomization enthalpy at 298.15 K (kcal/mol): -1731.991983463
Atomization free energy at 298.15 K (kcal/mol): -1606.0634773431