Molecule SMILES: O=C(C#CC#C)C1CO1
Rotational constants A, B, C (GHz): 3.07113, 0.89728, 0.72787
Dipole moment mu (Debye): 2.7521
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0874
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1467.303
Zero-point vibrational energy (Hartree): 0.086267
Internal energy at 0 K (Hartree): -419.352049
Internal energy at 298.15 K (Hartree): -419.343378
Enthalpy at 298.15 K (Hartree): -419.342434
Free energy at 298.15 K (Hartree): -419.386449
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1439.7535120551
Atomization energy at 298.15 K (kcal/mol): -1445.8679597511
Atomization enthalpy at 298.15 K (kcal/mol): -1452.978891739
Atomization free energy at 298.15 K (kcal/mol): -1351.9417851221