Molecule SMILES: CC1C2CN1C(C2)C#N
Rotational constants A, B, C (GHz): 3.96222, 1.1756, 1.10294
Dipole moment mu (Debye): 4.8833
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1157.8959
Zero-point vibrational energy (Hartree): 0.161686
Internal energy at 0 K (Hartree): -382.05148
Internal energy at 298.15 K (Hartree): -382.04371
Enthalpy at 298.15 K (Hartree): -382.042766
Free energy at 298.15 K (Hartree): -382.083567
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1853.4256426161
Atomization energy at 298.15 K (kcal/mol): -1865.436792385
Atomization enthalpy at 298.15 K (kcal/mol): -1876.105700403
Atomization free energy at 298.15 K (kcal/mol): -1723.9454355561