Molecule SMILES: COCCC(C)C#C
Rotational constants A, B, C (GHz): 5.08028, 0.81605, 0.73006
Dipole moment mu (Debye): 1.4799
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1563.6496
Zero-point vibrational energy (Hartree): 0.173895
Internal energy at 0 K (Hartree): -348.962994
Internal energy at 298.15 K (Hartree): -348.952857
Enthalpy at 298.15 K (Hartree): -348.951913
Free energy at 298.15 K (Hartree): -348.99854
Heat capacity at 298.15 K (cal/mol K): 35.449
Atomization energy at 0 K (kcal/mol): -1862.280422115
Atomization energy at 298.15 K (kcal/mol): -1873.694810825
Atomization enthalpy at 298.15 K (kcal/mol): -1884.957342357
Atomization free energy at 298.15 K (kcal/mol): -1731.087115485