Molecule SMILES: CC1C2(C)CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.84476, 1.33794, 1.07856
Dipole moment mu (Debye): 5.0304
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1162.189
Zero-point vibrational energy (Hartree): 0.145794
Internal energy at 0 K (Hartree): -401.905155
Internal energy at 298.15 K (Hartree): -401.896343
Enthalpy at 298.15 K (Hartree): -401.895399
Free energy at 298.15 K (Hartree): -401.938305
Heat capacity at 298.15 K (cal/mol K): 33.242
Atomization energy at 0 K (kcal/mol): -1773.876326686
Atomization energy at 298.15 K (kcal/mol): -1784.3450593331
Atomization enthalpy at 298.15 K (kcal/mol): -1794.420971346
Atomization free energy at 298.15 K (kcal/mol): -1651.8007258261