Molecule SMILES: CCC12CC1(CO2)C#N
Rotational constants A, B, C (GHz): 2.77861, 1.23023, 1.02242
Dipole moment mu (Debye): 3.1242
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1221.3905
Zero-point vibrational energy (Hartree): 0.146999
Internal energy at 0 K (Hartree): -401.930427
Internal energy at 298.15 K (Hartree): -401.921678
Enthalpy at 298.15 K (Hartree): -401.920734
Free energy at 298.15 K (Hartree): -401.964167
Heat capacity at 298.15 K (cal/mol K): 32.298
Atomization energy at 0 K (kcal/mol): -1789.7347341341
Atomization energy at 298.15 K (kcal/mol): -1800.2429998481
Atomization enthalpy at 298.15 K (kcal/mol): -1810.318911861
Atomization free energy at 298.15 K (kcal/mol): -1668.029363584