Molecule SMILES: CC1CC1(CC#N)C#N
Rotational constants A, B, C (GHz): 2.05989, 1.33586, 0.95986
Dipole moment mu (Debye): 6.2022
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2994
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1257.1895
Zero-point vibrational energy (Hartree): 0.135153
Internal energy at 0 K (Hartree): -380.890287
Internal energy at 298.15 K (Hartree): -380.881002
Enthalpy at 298.15 K (Hartree): -380.880058
Free energy at 298.15 K (Hartree): -380.924897
Heat capacity at 298.15 K (cal/mol K): 33.134
Atomization energy at 0 K (kcal/mol): -1752.6182042931
Atomization energy at 298.15 K (kcal/mol): -1761.9015724391
Atomization enthalpy at 298.15 K (kcal/mol): -1771.384488447
Atomization free energy at 298.15 K (kcal/mol): -1638.0921642121