Molecule SMILES: CCC(C#N)C#N
Rotational constants A, B, C (GHz): 3.35505, 2.17105, 1.39065
Dipole moment mu (Debye): 4.366
Isotropic polarizability alpha (Bohr^3): 58.34
HOMO energy (Hartree): -0.3386
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 833.2195
Zero-point vibrational energy (Hartree): 0.101328
Internal energy at 0 K (Hartree): -303.525517
Internal energy at 298.15 K (Hartree): -303.51799
Enthalpy at 298.15 K (Hartree): -303.517045
Free energy at 298.15 K (Hartree): -303.55734
Heat capacity at 298.15 K (cal/mol K): 25.66
Atomization energy at 0 K (kcal/mol): -1331.760468173
Atomization energy at 298.15 K (kcal/mol): -1338.591531147
Atomization enthalpy at 298.15 K (kcal/mol): -1345.703090644
Atomization free energy at 298.15 K (kcal/mol): -1247.1107590911