Molecule SMILES: OC(C#C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.65394, 1.86856, 1.22248
Dipole moment mu (Debye): 3.1948
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0806
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 939.6045
Zero-point vibrational energy (Hartree): 0.079598
Internal energy at 0 K (Hartree): -381.269679
Internal energy at 298.15 K (Hartree): -381.261306
Enthalpy at 298.15 K (Hartree): -381.260362
Free energy at 298.15 K (Hartree): -381.302858
Heat capacity at 298.15 K (cal/mol K): 29.569
Atomization energy at 0 K (kcal/mol): -1291.9136466731
Atomization energy at 298.15 K (kcal/mol): -1297.325911798
Atomization enthalpy at 298.15 K (kcal/mol): -1303.84447529
Atomization free energy at 298.15 K (kcal/mol): -1212.4628496561