Molecule SMILES: CCCC#CC(C)C#N
Rotational constants A, B, C (GHz): 3.71108, 0.56443, 0.51173
Dipole moment mu (Debye): 4.1712
Isotropic polarizability alpha (Bohr^3): 89.84
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 2196.2486
Zero-point vibrational energy (Hartree): 0.168795
Internal energy at 0 K (Hartree): -366.010886
Internal energy at 298.15 K (Hartree): -365.999978
Enthalpy at 298.15 K (Hartree): -365.999034
Free energy at 298.15 K (Hartree): -366.050033
Heat capacity at 298.15 K (cal/mol K): 37.412
Atomization energy at 0 K (kcal/mol): -1976.5567136141
Atomization energy at 298.15 K (kcal/mol): -1987.4879203941
Atomization enthalpy at 298.15 K (kcal/mol): -1998.749824417
Atomization free energy at 298.15 K (kcal/mol): -1845.1293461271