Molecule SMILES: CC1C2C(=O)CC12C#N
Rotational constants A, B, C (GHz): 2.58856, 1.36315, 1.06268
Dipole moment mu (Debye): 2.9609
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1135.527
Zero-point vibrational energy (Hartree): 0.123741
Internal energy at 0 K (Hartree): -400.757893
Internal energy at 298.15 K (Hartree): -400.749713
Enthalpy at 298.15 K (Hartree): -400.748769
Free energy at 298.15 K (Hartree): -400.790719
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1681.8107162421
Atomization energy at 298.15 K (kcal/mol): -1690.898929089
Atomization enthalpy at 298.15 K (kcal/mol): -1699.788849092
Atomization free energy at 298.15 K (kcal/mol): -1572.9027642381