Molecule SMILES: CC1C(CN1C)C#N
Rotational constants A, B, C (GHz): 3.37263, 1.45375, 1.15182
Dipole moment mu (Debye): 3.7189
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1072.4777
Zero-point vibrational energy (Hartree): 0.153426
Internal energy at 0 K (Hartree): -343.982838
Internal energy at 298.15 K (Hartree): -343.974359
Enthalpy at 298.15 K (Hartree): -343.973414
Free energy at 298.15 K (Hartree): -344.015733
Heat capacity at 298.15 K (cal/mol K): 30.755
Atomization energy at 0 K (kcal/mol): -1714.200220786
Atomization energy at 298.15 K (kcal/mol): -1724.877286421
Atomization enthalpy at 298.15 K (kcal/mol): -1734.953198434
Atomization free energy at 298.15 K (kcal/mol): -1594.3541594031