Molecule SMILES: CCC(C)C#CC#N
Rotational constants A, B, C (GHz): 5.71747, 0.78407, 0.71175
Dipole moment mu (Debye): 5.4956
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1552.4592
Zero-point vibrational energy (Hartree): 0.140931
Internal energy at 0 K (Hartree): -326.728512
Internal energy at 298.15 K (Hartree): -326.719276
Enthalpy at 298.15 K (Hartree): -326.718332
Free energy at 298.15 K (Hartree): -326.762907
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1703.5551581101
Atomization energy at 298.15 K (kcal/mol): -1712.869274197
Atomization enthalpy at 298.15 K (kcal/mol): -1722.352817714
Atomization free energy at 298.15 K (kcal/mol): -1591.643948032