Molecule SMILES: C#CC(C=O)(C=O)C=O
Rotational constants A, B, C (GHz): 1.71033, 1.43623, 1.43588
Dipole moment mu (Debye): 4.0878
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1059.6709
Zero-point vibrational energy (Hartree): 0.082908
Internal energy at 0 K (Hartree): -456.534296
Internal energy at 298.15 K (Hartree): -456.524574
Enthalpy at 298.15 K (Hartree): -456.52363
Free energy at 298.15 K (Hartree): -456.569987
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -1417.4392920151
Atomization energy at 298.15 K (kcal/mol): -1422.893600243
Atomization enthalpy at 298.15 K (kcal/mol): -1430.004532231
Atomization free energy at 298.15 K (kcal/mol): -1330.181655529