Molecule SMILES: CCC(C)(C#N)C#N
Rotational constants A, B, C (GHz): 2.42802, 1.74739, 1.38788
Dipole moment mu (Debye): 4.5469
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.334
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 976.7633
Zero-point vibrational energy (Hartree): 0.129066
Internal energy at 0 K (Hartree): -342.815304
Internal energy at 298.15 K (Hartree): -342.806329
Enthalpy at 298.15 K (Hartree): -342.805384
Free energy at 298.15 K (Hartree): -342.848608
Heat capacity at 298.15 K (cal/mol K): 31.684
Atomization energy at 0 K (kcal/mol): -1609.4137478941
Atomization energy at 298.15 K (kcal/mol): -1618.0024635771
Atomization enthalpy at 298.15 K (kcal/mol): -1626.89238358
Atomization free energy at 298.15 K (kcal/mol): -1503.1952994641