Molecule SMILES: O=CC#CC1COCO1
Rotational constants A, B, C (GHz): 5.49289, 0.67281, 0.63831
Dipole moment mu (Debye): 2.2809
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1669.1047
Zero-point vibrational energy (Hartree): 0.111746
Internal energy at 0 K (Hartree): -457.726255
Internal energy at 298.15 K (Hartree): -457.717604
Enthalpy at 298.15 K (Hartree): -457.71666
Free energy at 298.15 K (Hartree): -457.761698
Heat capacity at 298.15 K (cal/mol K): 28.91
Atomization energy at 0 K (kcal/mol): -1537.5526722321
Atomization energy at 298.15 K (kcal/mol): -1545.4561480871
Atomization enthalpy at 298.15 K (kcal/mol): -1553.753072085
Atomization free energy at 298.15 K (kcal/mol): -1436.7684517421