Molecule SMILES: O=C1CC(O1)C#CC#C
Rotational constants A, B, C (GHz): 6.38271, 0.65065, 0.64122
Dipole moment mu (Debye): 3.8992
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1661.3614
Zero-point vibrational energy (Hartree): 0.087467
Internal energy at 0 K (Hartree): -419.392668
Internal energy at 298.15 K (Hartree): -419.384502
Enthalpy at 298.15 K (Hartree): -419.383558
Free energy at 298.15 K (Hartree): -419.42627
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1465.2423001261
Atomization energy at 298.15 K (kcal/mol): -1471.673639867
Atomization enthalpy at 298.15 K (kcal/mol): -1478.784571855
Atomization free energy at 298.15 K (kcal/mol): -1376.929821011