Molecule SMILES: COCCC(C#C)C#N
Rotational constants A, B, C (GHz): 2.82872, 0.7901, 0.63983
Dipole moment mu (Debye): 3.1689
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1715.2854
Zero-point vibrational energy (Hartree): 0.144594
Internal energy at 0 K (Hartree): -401.91035
Internal energy at 298.15 K (Hartree): -401.899946
Enthalpy at 298.15 K (Hartree): -401.899002
Free energy at 298.15 K (Hartree): -401.946885
Heat capacity at 298.15 K (cal/mol K): 35.654
Atomization energy at 0 K (kcal/mol): -1777.1362359411
Atomization energy at 298.15 K (kcal/mol): -1786.6059742601
Atomization enthalpy at 298.15 K (kcal/mol): -1796.681886273
Atomization free energy at 298.15 K (kcal/mol): -1657.184753046