Molecule SMILES: CC1=CC2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.48284, 1.79992, 1.23695
Dipole moment mu (Debye): 4.4632
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1011.5491
Zero-point vibrational energy (Hartree): 0.124009
Internal energy at 0 K (Hartree): -400.716633
Internal energy at 298.15 K (Hartree): -400.708913
Enthalpy at 298.15 K (Hartree): -400.707969
Free energy at 298.15 K (Hartree): -400.748766
Heat capacity at 298.15 K (cal/mol K): 29.574
Atomization energy at 0 K (kcal/mol): -1655.9196949021
Atomization energy at 298.15 K (kcal/mol): -1665.2965618891
Atomization enthalpy at 298.15 K (kcal/mol): -1674.186481892
Atomization free energy at 298.15 K (kcal/mol): -1546.5768791611