Molecule SMILES: OC12CC1C1CC21C#N
Rotational constants A, B, C (GHz): 2.70719, 1.69, 1.21194
Dipole moment mu (Debye): 3.9633
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1009.565
Zero-point vibrational energy (Hartree): 0.123977
Internal energy at 0 K (Hartree): -400.688412
Internal energy at 298.15 K (Hartree): -400.680746
Enthalpy at 298.15 K (Hartree): -400.679802
Free energy at 298.15 K (Hartree): -400.720287
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1638.2107634131
Atomization energy at 298.15 K (kcal/mol): -1647.621515886
Atomization enthalpy at 298.15 K (kcal/mol): -1656.511435889
Atomization free energy at 298.15 K (kcal/mol): -1528.7060503501