Molecule SMILES: CC1=CC(=O)C(C1)C#N
Rotational constants A, B, C (GHz): 2.76513, 1.26647, 0.93293
Dipole moment mu (Debye): 6.6186
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1231.065
Zero-point vibrational energy (Hartree): 0.124108
Internal energy at 0 K (Hartree): -400.809131
Internal energy at 298.15 K (Hartree): -400.800677
Enthalpy at 298.15 K (Hartree): -400.799733
Free energy at 298.15 K (Hartree): -400.842907
Heat capacity at 298.15 K (cal/mol K): 30.497
Atomization energy at 0 K (kcal/mol): -1713.963022384
Atomization energy at 298.15 K (kcal/mol): -1722.879297765
Atomization enthalpy at 298.15 K (kcal/mol): -1731.769217768
Atomization free energy at 298.15 K (kcal/mol): -1605.6512039301