Molecule SMILES: OC(C=O)C(=O)CC#C
Rotational constants A, B, C (GHz): 2.24175, 1.26552, 0.94749
Dipole moment mu (Debye): 3.7559
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1226.6608
Zero-point vibrational energy (Hartree): 0.107798
Internal energy at 0 K (Hartree): -457.740735
Internal energy at 298.15 K (Hartree): -457.731126
Enthalpy at 298.15 K (Hartree): -457.730182
Free energy at 298.15 K (Hartree): -457.776238
Heat capacity at 298.15 K (cal/mol K): 33.516
Atomization energy at 0 K (kcal/mol): -1546.639002552
Atomization energy at 298.15 K (kcal/mol): -1553.941324785
Atomization enthalpy at 298.15 K (kcal/mol): -1562.238248783
Atomization free energy at 298.15 K (kcal/mol): -1445.892432602