Molecule SMILES: C1CC23C4C5C4C12CN35
Rotational constants A, B, C (GHz): 3.26093, 2.0995, 1.91073
Dipole moment mu (Debye): 1.6592
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 817.2152
Zero-point vibrational energy (Hartree): 0.149974
Internal energy at 0 K (Hartree): -364.66425
Internal energy at 298.15 K (Hartree): -364.658243
Enthalpy at 298.15 K (Hartree): -364.657298
Free energy at 298.15 K (Hartree): -364.694046
Heat capacity at 298.15 K (cal/mol K): 26.566
Atomization energy at 0 K (kcal/mol): -1759.382123804
Atomization energy at 298.15 K (kcal/mol): -1771.6116467051
Atomization enthalpy at 298.15 K (kcal/mol): -1781.686931209
Atomization free energy at 298.15 K (kcal/mol): -1635.4578814301