Molecule SMILES: CC#CC(C)(O)C=O
Rotational constants A, B, C (GHz): 3.06315, 1.21486, 1.07892
Dipole moment mu (Debye): 3.6651
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1175.3223
Zero-point vibrational energy (Hartree): 0.125354
Internal energy at 0 K (Hartree): -383.722847
Internal energy at 298.15 K (Hartree): -383.712711
Enthalpy at 298.15 K (Hartree): -383.711767
Free energy at 298.15 K (Hartree): -383.759113
Heat capacity at 298.15 K (cal/mol K): 33.845
Atomization energy at 0 K (kcal/mol): -1575.5954053571
Atomization energy at 298.15 K (kcal/mol): -1583.4555830911
Atomization enthalpy at 298.15 K (kcal/mol): -1592.346130603
Atomization free energy at 298.15 K (kcal/mol): -1471.3398050791