Molecule SMILES: CC#CC(O)C(O)C#C
Rotational constants A, B, C (GHz): 3.60763, 0.8244, 0.69366
Dipole moment mu (Debye): 1.0471
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1600.1627
Zero-point vibrational energy (Hartree): 0.130854
Internal energy at 0 K (Hartree): -421.750667
Internal energy at 298.15 K (Hartree): -421.739505
Enthalpy at 298.15 K (Hartree): -421.738561
Free energy at 298.15 K (Hartree): -421.789433
Heat capacity at 298.15 K (cal/mol K): 38.023
Atomization energy at 0 K (kcal/mol): -1689.2046547891
Atomization energy at 298.15 K (kcal/mol): -1697.310188542
Atomization enthalpy at 298.15 K (kcal/mol): -1706.7931045501
Atomization free energy at 298.15 K (kcal/mol): -1577.390708606