Molecule SMILES: OCC(=O)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.22271, 1.1964, 0.8149
Dipole moment mu (Debye): 2.839
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1331.6567
Zero-point vibrational energy (Hartree): 0.107416
Internal energy at 0 K (Hartree): -457.738249
Internal energy at 298.15 K (Hartree): -457.728353
Enthalpy at 298.15 K (Hartree): -457.727409
Free energy at 298.15 K (Hartree): -457.774499
Heat capacity at 298.15 K (cal/mol K): 33.787
Atomization energy at 0 K (kcal/mol): -1545.0790151781
Atomization energy at 298.15 K (kcal/mol): -1552.2012423281
Atomization enthalpy at 298.15 K (kcal/mol): -1560.4981663261
Atomization free energy at 298.15 K (kcal/mol): -1444.801194451