Molecule SMILES: O=CC(CC#C)C#C
Rotational constants A, B, C (GHz): 3.16361, 1.42406, 1.02538
Dipole moment mu (Debye): 2.4279
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1084.1762
Zero-point vibrational energy (Hartree): 0.102797
Internal energy at 0 K (Hartree): -345.338875
Internal energy at 298.15 K (Hartree): -345.329999
Enthalpy at 298.15 K (Hartree): -345.329055
Free energy at 298.15 K (Hartree): -345.372986
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1471.667992286
Atomization energy at 298.15 K (kcal/mol): -1478.5423533811
Atomization enthalpy at 298.15 K (kcal/mol): -1486.246908883
Atomization free energy at 298.15 K (kcal/mol): -1379.687095557