Molecule SMILES: CC1C(C#N)C1(N)C#N
Rotational constants A, B, C (GHz): 2.55708, 1.23214, 1.0792
Dipole moment mu (Debye): 2.7341
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1163.6686
Zero-point vibrational energy (Hartree): 0.1234
Internal energy at 0 K (Hartree): -396.937881
Internal energy at 298.15 K (Hartree): -396.928402
Enthalpy at 298.15 K (Hartree): -396.927458
Free energy at 298.15 K (Hartree): -396.972129
Heat capacity at 298.15 K (cal/mol K): 33.706
Atomization energy at 0 K (kcal/mol): -1633.879696295
Atomization energy at 298.15 K (kcal/mol): -1642.1521474421
Atomization enthalpy at 298.15 K (kcal/mol): -1651.042067445
Atomization free energy at 298.15 K (kcal/mol): -1525.503871923