Molecule SMILES: CC1C2C=C(CN12)C#N
Rotational constants A, B, C (GHz): 3.56528, 1.14865, 1.10393
Dipole moment mu (Debye): 3.8559
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1149.7881
Zero-point vibrational energy (Hartree): 0.137252
Internal energy at 0 K (Hartree): -380.870822
Internal energy at 298.15 K (Hartree): -380.862999
Enthalpy at 298.15 K (Hartree): -380.862055
Free energy at 298.15 K (Hartree): -380.90314
Heat capacity at 298.15 K (cal/mol K): 29.903
Atomization energy at 0 K (kcal/mol): -1740.403741608
Atomization energy at 298.15 K (kcal/mol): -1750.6045279121
Atomization enthalpy at 298.15 K (kcal/mol): -1760.08744392
Atomization free energy at 298.15 K (kcal/mol): -1624.4394508991