Molecule SMILES: OC12CC(CC1)C2C#N
Rotational constants A, B, C (GHz): 2.41012, 1.63374, 1.35428
Dipole moment mu (Debye): 3.1374
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1015.1006
Zero-point vibrational energy (Hartree): 0.149607
Internal energy at 0 K (Hartree): -401.960399
Internal energy at 298.15 K (Hartree): -401.952741
Enthalpy at 298.15 K (Hartree): -401.951796
Free energy at 298.15 K (Hartree): -401.992239
Heat capacity at 298.15 K (cal/mol K): 30.575
Atomization energy at 0 K (kcal/mol): -1808.5424338821
Atomization energy at 298.15 K (kcal/mol): -1819.7353119151
Atomization enthalpy at 298.15 K (kcal/mol): -1829.810596419
Atomization free energy at 298.15 K (kcal/mol): -1685.644796232