Molecule SMILES: CC#CC(=O)C(=O)CO
Rotational constants A, B, C (GHz): 3.91047, 0.77563, 0.65248
Dipole moment mu (Debye): 1.3508
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0938
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1658.2917
Zero-point vibrational energy (Hartree): 0.107766
Internal energy at 0 K (Hartree): -457.749933
Internal energy at 298.15 K (Hartree): -457.73941
Enthalpy at 298.15 K (Hartree): -457.738466
Free energy at 298.15 K (Hartree): -457.788325
Heat capacity at 298.15 K (cal/mol K): 34.144
Atomization energy at 0 K (kcal/mol): -1552.4108303341
Atomization energy at 298.15 K (kcal/mol): -1559.1396093411
Atomization enthalpy at 298.15 K (kcal/mol): -1567.4365333391
Atomization free energy at 298.15 K (kcal/mol): -1453.477133885