Molecule SMILES: CC1CC(C1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.3111, 1.30735, 0.9685
Dipole moment mu (Debye): 5.0718
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.3237
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1242.3072
Zero-point vibrational energy (Hartree): 0.135744
Internal energy at 0 K (Hartree): -380.889028
Internal energy at 298.15 K (Hartree): -380.88018
Enthalpy at 298.15 K (Hartree): -380.879236
Free energy at 298.15 K (Hartree): -380.922772
Heat capacity at 298.15 K (cal/mol K): 32.341
Atomization energy at 0 K (kcal/mol): -1751.8281704621
Atomization energy at 298.15 K (kcal/mol): -1761.3857600411
Atomization enthalpy at 298.15 K (kcal/mol): -1770.868676049
Atomization free energy at 298.15 K (kcal/mol): -1636.7587075871