Molecule SMILES: OC1(CC2CC1C2)C#N
Rotational constants A, B, C (GHz): 2.89621, 1.53371, 1.32345
Dipole moment mu (Debye): 3.4786
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2886
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1012.6162
Zero-point vibrational energy (Hartree): 0.149355
Internal energy at 0 K (Hartree): -401.950612
Internal energy at 298.15 K (Hartree): -401.943005
Enthalpy at 298.15 K (Hartree): -401.942061
Free energy at 298.15 K (Hartree): -401.982373
Heat capacity at 298.15 K (cal/mol K): 30.47
Atomization energy at 0 K (kcal/mol): -1802.401003299
Atomization energy at 298.15 K (kcal/mol): -1813.6258842911
Atomization enthalpy at 298.15 K (kcal/mol): -1823.701796304
Atomization free energy at 298.15 K (kcal/mol): -1679.453792438