Molecule SMILES: COC(=O)C#CC#C
Rotational constants A, B, C (GHz): 8.94993, 0.80824, 0.74478
Dipole moment mu (Debye): 1.8126
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1422.9919
Zero-point vibrational energy (Hartree): 0.081073
Internal energy at 0 K (Hartree): -381.308309
Internal energy at 298.15 K (Hartree): -381.299875
Enthalpy at 298.15 K (Hartree): -381.29893
Free energy at 298.15 K (Hartree): -381.341796
Heat capacity at 298.15 K (cal/mol K): 28.478
Atomization energy at 0 K (kcal/mol): -1316.1543193431
Atomization energy at 298.15 K (kcal/mol): -1321.528306419
Atomization enthalpy at 298.15 K (kcal/mol): -1328.046242402
Atomization free energy at 298.15 K (kcal/mol): -1236.896795098