Molecule SMILES: CCC(C)C(N)C#N
Rotational constants A, B, C (GHz): 3.41318, 1.24009, 0.97325
Dipole moment mu (Debye): 4.7661
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1227.492
Zero-point vibrational energy (Hartree): 0.176332
Internal energy at 0 K (Hartree): -345.19945
Internal energy at 298.15 K (Hartree): -345.189645
Enthalpy at 298.15 K (Hartree): -345.188701
Free energy at 298.15 K (Hartree): -345.233997
Heat capacity at 298.15 K (cal/mol K): 35.332
Atomization energy at 0 K (kcal/mol): -1849.7835803801
Atomization energy at 298.15 K (kcal/mol): -1861.405674569
Atomization enthalpy at 298.15 K (kcal/mol): -1872.668206101
Atomization free energy at 298.15 K (kcal/mol): -1717.6032020931