Molecule SMILES: C1CC=C(C(=O)C1)C#N
Rotational constants A, B, C (GHz): 2.84263, 1.39867, 0.96859
Dipole moment mu (Debye): 6.7877
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0803
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1167.6736
Zero-point vibrational energy (Hartree): 0.125662
Internal energy at 0 K (Hartree): -400.80657
Internal energy at 298.15 K (Hartree): -400.798703
Enthalpy at 298.15 K (Hartree): -400.797759
Free energy at 298.15 K (Hartree): -400.839239
Heat capacity at 298.15 K (cal/mol K): 29.292
Atomization energy at 0 K (kcal/mol): -1712.3559718351
Atomization energy at 298.15 K (kcal/mol): -1721.6405949991
Atomization enthalpy at 298.15 K (kcal/mol): -1730.530515002
Atomization free energy at 298.15 K (kcal/mol): -1603.3495009181