Molecule SMILES: OC12CC3(C#N)C1CC23
Rotational constants A, B, C (GHz): 3.88508, 1.33921, 1.14094
Dipole moment mu (Debye): 4.2149
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1046.7338
Zero-point vibrational energy (Hartree): 0.124563
Internal energy at 0 K (Hartree): -400.690007
Internal energy at 298.15 K (Hartree): -400.682586
Enthalpy at 298.15 K (Hartree): -400.681641
Free energy at 298.15 K (Hartree): -400.72164
Heat capacity at 298.15 K (cal/mol K): 29.202
Atomization energy at 0 K (kcal/mol): -1639.211640268
Atomization energy at 298.15 K (kcal/mol): -1648.776132446
Atomization enthalpy at 298.15 K (kcal/mol): -1657.66542494
Atomization free energy at 298.15 K (kcal/mol): -1529.5550700271