Molecule SMILES: CC1(CC(C1)C#N)C#N
Rotational constants A, B, C (GHz): 3.30098, 0.9979, 0.87806
Dipole moment mu (Debye): 4.7327
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.3207
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1317.2617
Zero-point vibrational energy (Hartree): 0.136094
Internal energy at 0 K (Hartree): -380.895964
Internal energy at 298.15 K (Hartree): -380.887218
Enthalpy at 298.15 K (Hartree): -380.886274
Free energy at 298.15 K (Hartree): -380.929602
Heat capacity at 298.15 K (cal/mol K): 32.159
Atomization energy at 0 K (kcal/mol): -1756.1805728861
Atomization energy at 298.15 K (kcal/mol): -1765.8021683831
Atomization enthalpy at 298.15 K (kcal/mol): -1775.285084391
Atomization free energy at 298.15 K (kcal/mol): -1641.0445940571