Molecule SMILES: CC#CC(O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.00361, 1.13266, 0.86364
Dipole moment mu (Debye): 2.097
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.1069
HOMO-LUMO gap (Hartree): 0.1481
Electronic spatial extent r2 (Bohr^2): 1377.7295
Zero-point vibrational energy (Hartree): 0.107852
Internal energy at 0 K (Hartree): -457.744486
Internal energy at 298.15 K (Hartree): -457.734172
Enthalpy at 298.15 K (Hartree): -457.733228
Free energy at 298.15 K (Hartree): -457.782226
Heat capacity at 298.15 K (cal/mol K): 33.88
Atomization energy at 0 K (kcal/mol): -1548.9927888111
Atomization energy at 298.15 K (kcal/mol): -1555.852717199
Atomization enthalpy at 298.15 K (kcal/mol): -1564.149641197
Atomization free energy at 298.15 K (kcal/mol): -1449.649956494