Molecule SMILES: OC1C2C3CC2(C#N)C13
Rotational constants A, B, C (GHz): 3.13101, 1.42579, 1.11939
Dipole moment mu (Debye): 3.6048
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1064.1691
Zero-point vibrational energy (Hartree): 0.124942
Internal energy at 0 K (Hartree): -400.683996
Internal energy at 298.15 K (Hartree): -400.676635
Enthalpy at 298.15 K (Hartree): -400.675691
Free energy at 298.15 K (Hartree): -400.715771
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1635.439683669
Atomization energy at 298.15 K (kcal/mol): -1645.0418263871
Atomization enthalpy at 298.15 K (kcal/mol): -1653.93174639
Atomization free energy at 298.15 K (kcal/mol): -1525.8722197061