Molecule SMILES: CC(C)C(=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.16955, 1.16767, 0.96148
Dipole moment mu (Debye): 2.1299
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1375.9433
Zero-point vibrational energy (Hartree): 0.178212
Internal energy at 0 K (Hartree): -387.086362
Internal energy at 298.15 K (Hartree): -387.075235
Enthalpy at 298.15 K (Hartree): -387.074291
Free energy at 298.15 K (Hartree): -387.123565
Heat capacity at 298.15 K (cal/mol K): 39.664
Atomization energy at 0 K (kcal/mol): -2035.8469014791
Atomization energy at 298.15 K (kcal/mol): -2047.5292365321
Atomization enthalpy at 298.15 K (kcal/mol): -2059.38413656
Atomization free energy at 298.15 K (kcal/mol): -1896.566258857