Molecule SMILES: OC1(CC#N)CC2CC12
Rotational constants A, B, C (GHz): 3.97016, 1.09159, 1.0396
Dipole moment mu (Debye): 3.3627
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1188.4462
Zero-point vibrational energy (Hartree): 0.147252
Internal energy at 0 K (Hartree): -401.935307
Internal energy at 298.15 K (Hartree): -401.926895
Enthalpy at 298.15 K (Hartree): -401.925951
Free energy at 298.15 K (Hartree): -401.968377
Heat capacity at 298.15 K (cal/mol K): 32.263
Atomization energy at 0 K (kcal/mol): -1792.796978054
Atomization energy at 298.15 K (kcal/mol): -1803.5167143011
Atomization enthalpy at 298.15 K (kcal/mol): -1813.592626314
Atomization free energy at 298.15 K (kcal/mol): -1670.671176474