Molecule SMILES: CC(CC#N)CC#N
Rotational constants A, B, C (GHz): 6.15213, 0.91186, 0.85077
Dipole moment mu (Debye): 3.4106
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.3299
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1283.7866
Zero-point vibrational energy (Hartree): 0.129903
Internal energy at 0 K (Hartree): -342.82413
Internal energy at 298.15 K (Hartree): -342.815404
Enthalpy at 298.15 K (Hartree): -342.814459
Free energy at 298.15 K (Hartree): -342.8579
Heat capacity at 298.15 K (cal/mol K): 30.37
Atomization energy at 0 K (kcal/mol): -1614.952142328
Atomization energy at 298.15 K (kcal/mol): -1623.697107752
Atomization enthalpy at 298.15 K (kcal/mol): -1632.587027755
Atomization free energy at 298.15 K (kcal/mol): -1509.026113092