Molecule SMILES: C1CC=C(C1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.28188, 1.14805, 0.86733
Dipole moment mu (Debye): 4.9377
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0994
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1275.4384
Zero-point vibrational energy (Hartree): 0.124685
Internal energy at 0 K (Hartree): -400.789028
Internal energy at 298.15 K (Hartree): -400.780724
Enthalpy at 298.15 K (Hartree): -400.77978
Free energy at 298.15 K (Hartree): -400.822826
Heat capacity at 298.15 K (cal/mol K): 29.661
Atomization energy at 0 K (kcal/mol): -1701.348208957
Atomization energy at 298.15 K (kcal/mol): -1710.3586106881
Atomization enthalpy at 298.15 K (kcal/mol): -1719.248530691
Atomization free energy at 298.15 K (kcal/mol): -1593.050195701