Molecule SMILES: CCCC(C)(C#N)C#N
Rotational constants A, B, C (GHz): 2.10476, 1.08808, 0.9186
Dipole moment mu (Debye): 4.6643
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.3317
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1395.0012
Zero-point vibrational energy (Hartree): 0.157446
Internal energy at 0 K (Hartree): -382.103715
Internal energy at 298.15 K (Hartree): -382.093351
Enthalpy at 298.15 K (Hartree): -382.092407
Free energy at 298.15 K (Hartree): -382.139244
Heat capacity at 298.15 K (cal/mol K): 36.587
Atomization energy at 0 K (kcal/mol): -1886.2035752311
Atomization energy at 298.15 K (kcal/mol): -1896.5869666541
Atomization enthalpy at 298.15 K (kcal/mol): -1907.255874672
Atomization free energy at 298.15 K (kcal/mol): -1758.8832541491