Molecule SMILES: CCC(C#N)C(C)C#N
Rotational constants A, B, C (GHz): 2.21937, 1.20902, 0.83512
Dipole moment mu (Debye): 6.3248
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.325
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1389.1049
Zero-point vibrational energy (Hartree): 0.157901
Internal energy at 0 K (Hartree): -382.10863
Internal energy at 298.15 K (Hartree): -382.098364
Enthalpy at 298.15 K (Hartree): -382.09742
Free energy at 298.15 K (Hartree): -382.144358
Heat capacity at 298.15 K (cal/mol K): 36.051
Atomization energy at 0 K (kcal/mol): -1889.287781966
Atomization energy at 298.15 K (kcal/mol): -1899.7326692711
Atomization enthalpy at 298.15 K (kcal/mol): -1910.401577289
Atomization free energy at 298.15 K (kcal/mol): -1762.092335175