Molecule SMILES: CC(CC#N)C#N
Rotational constants A, B, C (GHz): 6.67352, 1.45114, 1.24798
Dipole moment mu (Debye): 0.6891
Isotropic polarizability alpha (Bohr^3): 58.34
HOMO energy (Hartree): -0.3343
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 888.8668
Zero-point vibrational energy (Hartree): 0.101478
Internal energy at 0 K (Hartree): -303.533559
Internal energy at 298.15 K (Hartree): -303.526088
Enthalpy at 298.15 K (Hartree): -303.525144
Free energy at 298.15 K (Hartree): -303.565337
Heat capacity at 298.15 K (cal/mol K): 25.55
Atomization energy at 0 K (kcal/mol): -1336.8068955511
Atomization energy at 298.15 K (kcal/mol): -1343.6730990291
Atomization enthalpy at 298.15 K (kcal/mol): -1350.785286035
Atomization free energy at 298.15 K (kcal/mol): -1252.128948564