Molecule SMILES: CC12CC=CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.63933, 1.66511, 1.21185
Dipole moment mu (Debye): 4.5177
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1029.8766
Zero-point vibrational energy (Hartree): 0.123577
Internal energy at 0 K (Hartree): -400.757446
Internal energy at 298.15 K (Hartree): -400.749513
Enthalpy at 298.15 K (Hartree): -400.748569
Free energy at 298.15 K (Hartree): -400.789651
Heat capacity at 298.15 K (cal/mol K): 30.301
Atomization energy at 0 K (kcal/mol): -1681.5302197191
Atomization energy at 298.15 K (kcal/mol): -1690.7734272891
Atomization enthalpy at 298.15 K (kcal/mol): -1699.663347292
Atomization free energy at 298.15 K (kcal/mol): -1572.2325846261