Molecule SMILES: C1CC1C(C#N)C#N
Rotational constants A, B, C (GHz): 2.52211, 1.84265, 1.12159
Dipole moment mu (Debye): 4.6023
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.3265
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1007.9529
Zero-point vibrational energy (Hartree): 0.107213
Internal energy at 0 K (Hartree): -341.588612
Internal energy at 298.15 K (Hartree): -341.58085
Enthalpy at 298.15 K (Hartree): -341.579905
Free energy at 298.15 K (Hartree): -341.621275
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1467.50509758
Atomization energy at 298.15 K (kcal/mol): -1475.077876192
Atomization enthalpy at 298.15 K (kcal/mol): -1482.781804185
Atomization free energy at 298.15 K (kcal/mol): -1374.255377653