Molecule SMILES: CC1CC2(C)C(C#N)C12
Rotational constants A, B, C (GHz): 2.06922, 1.65297, 1.1344
Dipole moment mu (Debye): 4.3535
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1164.0393
Zero-point vibrational energy (Hartree): 0.170614
Internal energy at 0 K (Hartree): -366.012267
Internal energy at 298.15 K (Hartree): -366.003224
Enthalpy at 298.15 K (Hartree): -366.00228
Free energy at 298.15 K (Hartree): -366.045568
Heat capacity at 298.15 K (cal/mol K): 34.332
Atomization energy at 0 K (kcal/mol): -1977.4233035431
Atomization energy at 298.15 K (kcal/mol): -1989.5248146081
Atomization enthalpy at 298.15 K (kcal/mol): -2000.786718631
Atomization free energy at 298.15 K (kcal/mol): -1842.3275184421