Molecule SMILES: CC1CCC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.9041, 1.51524, 1.29973
Dipole moment mu (Debye): 4.8165
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.3192
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1106.7821
Zero-point vibrational energy (Hartree): 0.135748
Internal energy at 0 K (Hartree): -380.889794
Internal energy at 298.15 K (Hartree): -380.880902
Enthalpy at 298.15 K (Hartree): -380.879958
Free energy at 298.15 K (Hartree): -380.923394
Heat capacity at 298.15 K (cal/mol K): 32.406
Atomization energy at 0 K (kcal/mol): -1752.3088423561
Atomization energy at 298.15 K (kcal/mol): -1761.8388215391
Atomization enthalpy at 298.15 K (kcal/mol): -1771.321737547
Atomization free energy at 298.15 K (kcal/mol): -1637.1490181851