Molecule SMILES: OC1C(O)C1C#CC=O
Rotational constants A, B, C (GHz): 3.59666, 0.75974, 0.73548
Dipole moment mu (Debye): 5.6477
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1538.0773
Zero-point vibrational energy (Hartree): 0.109571
Internal energy at 0 K (Hartree): -457.707478
Internal energy at 298.15 K (Hartree): -457.69803
Enthalpy at 298.15 K (Hartree): -457.697086
Free energy at 298.15 K (Hartree): -457.742898
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1525.7699357391
Atomization energy at 298.15 K (kcal/mol): -1533.173286921
Atomization enthalpy at 298.15 K (kcal/mol): -1541.470210919
Atomization free energy at 298.15 K (kcal/mol): -1424.971282542