Molecule SMILES: CC1C(CC1C#N)C#N
Rotational constants A, B, C (GHz): 3.34616, 1.05022, 0.89605
Dipole moment mu (Debye): 2.1447
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.3179
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1278.5796
Zero-point vibrational energy (Hartree): 0.136342
Internal energy at 0 K (Hartree): -380.897542
Internal energy at 298.15 K (Hartree): -380.888757
Enthalpy at 298.15 K (Hartree): -380.887812
Free energy at 298.15 K (Hartree): -380.931431
Heat capacity at 298.15 K (cal/mol K): 31.765
Atomization energy at 0 K (kcal/mol): -1757.170782088
Atomization energy at 298.15 K (kcal/mol): -1766.7679047341
Atomization enthalpy at 298.15 K (kcal/mol): -1776.250193233
Atomization free energy at 298.15 K (kcal/mol): -1642.1923080181