Molecule SMILES: CC(=O)C(C)(O)C#C
Rotational constants A, B, C (GHz): 2.46476, 1.75394, 1.63197
Dipole moment mu (Debye): 2.6775
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 924.0109
Zero-point vibrational energy (Hartree): 0.125155
Internal energy at 0 K (Hartree): -383.722836
Internal energy at 298.15 K (Hartree): -383.713194
Enthalpy at 298.15 K (Hartree): -383.71225
Free energy at 298.15 K (Hartree): -383.757008
Heat capacity at 298.15 K (cal/mol K): 34.343
Atomization energy at 0 K (kcal/mol): -1575.588502758
Atomization energy at 298.15 K (kcal/mol): -1583.758669938
Atomization enthalpy at 298.15 K (kcal/mol): -1592.64921745
Atomization free energy at 298.15 K (kcal/mol): -1470.018898634