Molecule SMILES: CC(C=O)C(O)C#C
Rotational constants A, B, C (GHz): 3.58963, 1.21636, 1.149
Dipole moment mu (Debye): 3.3117
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1084.2777
Zero-point vibrational energy (Hartree): 0.126368
Internal energy at 0 K (Hartree): -383.707183
Internal energy at 298.15 K (Hartree): -383.697744
Enthalpy at 298.15 K (Hartree): -383.6968
Free energy at 298.15 K (Hartree): -383.741867
Heat capacity at 298.15 K (cal/mol K): 32.881
Atomization energy at 0 K (kcal/mol): -1565.766104381
Atomization energy at 298.15 K (kcal/mol): -1574.063655888
Atomization enthalpy at 298.15 K (kcal/mol): -1582.9542034
Atomization free energy at 298.15 K (kcal/mol): -1460.517784865