Molecule SMILES: CC(CC#CC#C)C#N
Rotational constants A, B, C (GHz): 6.31341, 0.58731, 0.55204
Dipole moment mu (Debye): 3.3031
Isotropic polarizability alpha (Bohr^3): 92.12
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1890.0437
Zero-point vibrational energy (Hartree): 0.121811
Internal energy at 0 K (Hartree): -363.580054
Internal energy at 298.15 K (Hartree): -363.570265
Enthalpy at 298.15 K (Hartree): -363.56932
Free energy at 298.15 K (Hartree): -363.615388
Heat capacity at 298.15 K (cal/mol K): 34.626
Atomization energy at 0 K (kcal/mol): -1706.8909959541
Atomization energy at 298.15 K (kcal/mol): -1714.9701743291
Atomization enthalpy at 298.15 K (kcal/mol): -1723.859466823
Atomization free energy at 298.15 K (kcal/mol): -1599.8128601941