Molecule SMILES: OC(C=O)C(O)C#C
Rotational constants A, B, C (GHz): 4.49448, 1.26995, 1.17608
Dipole moment mu (Debye): 1.833
Isotropic polarizability alpha (Bohr^3): 60.18
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1008.2292
Zero-point vibrational energy (Hartree): 0.103693
Internal energy at 0 K (Hartree): -419.637742
Internal energy at 298.15 K (Hartree): -419.62924
Enthalpy at 298.15 K (Hartree): -419.628296
Free energy at 298.15 K (Hartree): -419.670886
Heat capacity at 298.15 K (cal/mol K): 30.361
Atomization energy at 0 K (kcal/mol): -1385.8580190631
Atomization energy at 298.15 K (kcal/mol): -1392.965813506
Atomization enthalpy at 298.15 K (kcal/mol): -1400.670369008
Atomization free energy at 298.15 K (kcal/mol): -1292.758273787