Molecule SMILES: CC(C)CC(C#N)C#N
Rotational constants A, B, C (GHz): 2.25612, 0.98959, 0.81861
Dipole moment mu (Debye): 4.6267
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.3324
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1477.2154
Zero-point vibrational energy (Hartree): 0.157714
Internal energy at 0 K (Hartree): -382.102821
Internal energy at 298.15 K (Hartree): -382.092619
Enthalpy at 298.15 K (Hartree): -382.091675
Free energy at 298.15 K (Hartree): -382.138685
Heat capacity at 298.15 K (cal/mol K): 35.996
Atomization energy at 0 K (kcal/mol): -1885.6425821851
Atomization energy at 298.15 K (kcal/mol): -1896.1276300661
Atomization enthalpy at 298.15 K (kcal/mol): -1906.796538084
Atomization free energy at 298.15 K (kcal/mol): -1758.5324766181