Molecule SMILES: COC(C)C#CCC#C
Rotational constants A, B, C (GHz): 4.0767, 0.57497, 0.5531
Dipole moment mu (Debye): 1.0328
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 2056.529
Zero-point vibrational energy (Hartree): 0.154745
Internal energy at 0 K (Hartree): -385.811745
Internal energy at 298.15 K (Hartree): -385.800685
Enthalpy at 298.15 K (Hartree): -385.799741
Free energy at 298.15 K (Hartree): -385.850852
Heat capacity at 298.15 K (cal/mol K): 37.925
Atomization energy at 0 K (kcal/mol): -1863.86488234
Atomization energy at 298.15 K (kcal/mol): -1873.812155008
Atomization enthalpy at 298.15 K (kcal/mol): -1884.481063026
Atomization free energy at 298.15 K (kcal/mol): -1739.149978626