Molecule SMILES: C1CC11CC=CC11CN1
Rotational constants A, B, C (GHz): 2.1576, 2.04012, 1.27227
Dipole moment mu (Debye): 1.6619
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1047.9183
Zero-point vibrational energy (Hartree): 0.17254
Internal energy at 0 K (Hartree): -365.981363
Internal energy at 298.15 K (Hartree): -365.973636
Enthalpy at 298.15 K (Hartree): -365.972692
Free energy at 298.15 K (Hartree): -366.013327
Heat capacity at 298.15 K (cal/mol K): 31.59
Atomization energy at 0 K (kcal/mol): -1958.030765407
Atomization energy at 298.15 K (kcal/mol): -1970.9580783161
Atomization enthalpy at 298.15 K (kcal/mol): -1982.219982339
Atomization free energy at 298.15 K (kcal/mol): -1822.0960007731