Molecule SMILES: CCC(C#N)C#CC
Rotational constants A, B, C (GHz): 3.25254, 1.08464, 0.8487
Dipole moment mu (Debye): 4.0866
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1369.9595
Zero-point vibrational energy (Hartree): 0.139994
Internal energy at 0 K (Hartree): -326.723394
Internal energy at 298.15 K (Hartree): -326.713627
Enthalpy at 298.15 K (Hartree): -326.712683
Free energy at 298.15 K (Hartree): -326.75972
Heat capacity at 298.15 K (cal/mol K): 32.759
Atomization energy at 0 K (kcal/mol): -1700.343567048
Atomization energy at 298.15 K (kcal/mol): -1709.324475856
Atomization enthalpy at 298.15 K (kcal/mol): -1718.808019373
Atomization free energy at 298.15 K (kcal/mol): -1589.6440768491