Molecule SMILES: CCC(CC#N)CC#N
Rotational constants A, B, C (GHz): 2.98511, 0.8711, 0.76416
Dipole moment mu (Debye): 3.2857
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.3288
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1492.4206
Zero-point vibrational energy (Hartree): 0.158318
Internal energy at 0 K (Hartree): -382.110237
Internal energy at 298.15 K (Hartree): -382.100096
Enthalpy at 298.15 K (Hartree): -382.099152
Free energy at 298.15 K (Hartree): -382.14697
Heat capacity at 298.15 K (cal/mol K): 35.285
Atomization energy at 0 K (kcal/mol): -1890.296188929
Atomization energy at 298.15 K (kcal/mol): -1900.8195148591
Atomization enthalpy at 298.15 K (kcal/mol): -1911.488422877
Atomization free energy at 298.15 K (kcal/mol): -1763.7313886831