Molecule SMILES: C(CCC#N)CCC#N
Rotational constants A, B, C (GHz): 9.14696, 0.41992, 0.40651
Dipole moment mu (Debye): 3.8484
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.3221
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.3454
Electronic spatial extent r2 (Bohr^2): 2483.9709
Zero-point vibrational energy (Hartree): 0.15887
Internal energy at 0 K (Hartree): -382.113016
Internal energy at 298.15 K (Hartree): -382.102882
Enthalpy at 298.15 K (Hartree): -382.101938
Free energy at 298.15 K (Hartree): -382.149614
Heat capacity at 298.15 K (cal/mol K): 34.606
Atomization energy at 0 K (kcal/mol): -1892.0400364401
Atomization energy at 298.15 K (kcal/mol): -1902.5677549331
Atomization enthalpy at 298.15 K (kcal/mol): -1913.236662951
Atomization free energy at 298.15 K (kcal/mol): -1765.390522479