Molecule SMILES: OCC#CC(C#C)C#N
Rotational constants A, B, C (GHz): 2.61462, 0.78375, 0.6294
Dipole moment mu (Debye): 2.5352
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1686.5823
Zero-point vibrational energy (Hartree): 0.097844
Internal energy at 0 K (Hartree): -399.470273
Internal energy at 298.15 K (Hartree): -399.460381
Enthalpy at 298.15 K (Hartree): -399.459436
Free energy at 298.15 K (Hartree): -399.507392
Heat capacity at 298.15 K (cal/mol K): 33.436
Atomization energy at 0 K (kcal/mol): -1501.6691975761
Atomization energy at 298.15 K (kcal/mol): -1507.906009527
Atomization enthalpy at 298.15 K (kcal/mol): -1515.609310011
Atomization free energy at 298.15 K (kcal/mol): -1408.8261034811