Molecule SMILES: CC1C2CCC1(O2)C#N
Rotational constants A, B, C (GHz): 2.60008, 1.5199, 1.29598
Dipole moment mu (Debye): 4.7734
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1050.3699
Zero-point vibrational energy (Hartree): 0.148698
Internal energy at 0 K (Hartree): -401.946751
Internal energy at 298.15 K (Hartree): -401.938887
Enthalpy at 298.15 K (Hartree): -401.937942
Free energy at 298.15 K (Hartree): -401.978915
Heat capacity at 298.15 K (cal/mol K): 30.633
Atomization energy at 0 K (kcal/mol): -1799.9781910501
Atomization energy at 298.15 K (kcal/mol): -1811.0418022291
Atomization enthalpy at 298.15 K (kcal/mol): -1821.117086733
Atomization free energy at 298.15 K (kcal/mol): -1677.283866316