Molecule SMILES: CCC1C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 2.68866, 1.2164, 0.98237
Dipole moment mu (Debye): 4.7101
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1251.5844
Zero-point vibrational energy (Hartree): 0.14702
Internal energy at 0 K (Hartree): -401.891486
Internal energy at 298.15 K (Hartree): -401.883031
Enthalpy at 298.15 K (Hartree): -401.882087
Free energy at 298.15 K (Hartree): -401.924961
Heat capacity at 298.15 K (cal/mol K): 31.696
Atomization energy at 0 K (kcal/mol): -1765.2989061651
Atomization energy at 298.15 K (kcal/mol): -1775.9916595251
Atomization enthalpy at 298.15 K (kcal/mol): -1786.067571538
Atomization free energy at 298.15 K (kcal/mol): -1643.4272457301