Molecule SMILES: CC1C(CC11CN1)C#N
Rotational constants A, B, C (GHz): 3.16023, 1.11253, 0.92397
Dipole moment mu (Debye): 4.3048
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1284.6681
Zero-point vibrational energy (Hartree): 0.1597
Internal energy at 0 K (Hartree): -382.05363
Internal energy at 298.15 K (Hartree): -382.044893
Enthalpy at 298.15 K (Hartree): -382.043949
Free energy at 298.15 K (Hartree): -382.087188
Heat capacity at 298.15 K (cal/mol K): 32.92
Atomization energy at 0 K (kcal/mol): -1854.7747869661
Atomization energy at 298.15 K (kcal/mol): -1866.1791355321
Atomization enthalpy at 298.15 K (kcal/mol): -1876.84804355
Atomization free energy at 298.15 K (kcal/mol): -1726.2176456451