Molecule SMILES: CC(CC#CC#N)C#C
Rotational constants A, B, C (GHz): 6.3088, 0.58507, 0.54975
Dipole moment mu (Debye): 4.7281
Isotropic polarizability alpha (Bohr^3): 90.57
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1891.679
Zero-point vibrational energy (Hartree): 0.121919
Internal energy at 0 K (Hartree): -363.573008
Internal energy at 298.15 K (Hartree): -363.563264
Enthalpy at 298.15 K (Hartree): -363.562319
Free energy at 298.15 K (Hartree): -363.608369
Heat capacity at 298.15 K (cal/mol K): 34.388
Atomization energy at 0 K (kcal/mol): -1702.4695675401
Atomization energy at 298.15 K (kcal/mol): -1710.5769838201
Atomization enthalpy at 298.15 K (kcal/mol): -1719.466276314
Atomization free energy at 298.15 K (kcal/mol): -1595.4083745231