Molecule SMILES: OC(CC(=O)C=O)C#C
Rotational constants A, B, C (GHz): 2.94341, 1.01985, 0.8834
Dipole moment mu (Debye): 1.7746
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.1031
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1298.807
Zero-point vibrational energy (Hartree): 0.108296
Internal energy at 0 K (Hartree): -457.735414
Internal energy at 298.15 K (Hartree): -457.725755
Enthalpy at 298.15 K (Hartree): -457.724811
Free energy at 298.15 K (Hartree): -457.770768
Heat capacity at 298.15 K (cal/mol K): 33.577
Atomization energy at 0 K (kcal/mol): -1543.3000271631
Atomization energy at 298.15 K (kcal/mol): -1550.570973946
Atomization enthalpy at 298.15 K (kcal/mol): -1558.8678979441
Atomization free energy at 298.15 K (kcal/mol): -1442.459958372