Molecule SMILES: CC(C)C(O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.23537, 1.21593, 0.99044
Dipole moment mu (Debye): 3.0224
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1288.4283
Zero-point vibrational energy (Hartree): 0.155058
Internal energy at 0 K (Hartree): -423.011836
Internal energy at 298.15 K (Hartree): -423.001404
Enthalpy at 298.15 K (Hartree): -423.00046
Free energy at 298.15 K (Hartree): -423.04745
Heat capacity at 298.15 K (cal/mol K): 37.657
Atomization energy at 0 K (kcal/mol): -1852.7479328961
Atomization energy at 298.15 K (kcal/mol): -1863.088653707
Atomization enthalpy at 298.15 K (kcal/mol): -1873.757561725
Atomization free energy at 298.15 K (kcal/mol): -1725.5851165731