Molecule SMILES: CCC(CCC#N)C#N
Rotational constants A, B, C (GHz): 3.21909, 0.74727, 0.63338
Dipole moment mu (Debye): 4.5256
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.3234
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1732.819
Zero-point vibrational energy (Hartree): 0.158415
Internal energy at 0 K (Hartree): -382.113491
Internal energy at 298.15 K (Hartree): -382.10331
Enthalpy at 298.15 K (Hartree): -382.102365
Free energy at 298.15 K (Hartree): -382.149602
Heat capacity at 298.15 K (cal/mol K): 35.298
Atomization energy at 0 K (kcal/mol): -1892.3381032151
Atomization energy at 298.15 K (kcal/mol): -1902.8363287851
Atomization enthalpy at 298.15 K (kcal/mol): -1913.504609294
Atomization free energy at 298.15 K (kcal/mol): -1765.3829923711