Molecule SMILES: CC(CC#C)C#CC#N
Rotational constants A, B, C (GHz): 5.71607, 0.59669, 0.55265
Dipole moment mu (Debye): 4.8437
Isotropic polarizability alpha (Bohr^3): 90.89
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1881.5861
Zero-point vibrational energy (Hartree): 0.12197
Internal energy at 0 K (Hartree): -363.573084
Internal energy at 298.15 K (Hartree): -363.563325
Enthalpy at 298.15 K (Hartree): -363.56238
Free energy at 298.15 K (Hartree): -363.608406
Heat capacity at 298.15 K (cal/mol K): 34.406
Atomization energy at 0 K (kcal/mol): -1702.5172582241
Atomization energy at 298.15 K (kcal/mol): -1710.6152618691
Atomization enthalpy at 298.15 K (kcal/mol): -1719.504554363
Atomization free energy at 298.15 K (kcal/mol): -1595.4315923561