Molecule SMILES: CC(C)(C(=O)CC#C)O
Rotational constants A, B, C (GHz): 3.21164, 0.95756, 0.88284
Dipole moment mu (Debye): 3.0981
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1396.8686
Zero-point vibrational energy (Hartree): 0.153377
Internal energy at 0 K (Hartree): -423.013436
Internal energy at 298.15 K (Hartree): -423.002568
Enthalpy at 298.15 K (Hartree): -423.001624
Free energy at 298.15 K (Hartree): -423.049953
Heat capacity at 298.15 K (cal/mol K): 39.26
Atomization energy at 0 K (kcal/mol): -1853.7519472961
Atomization energy at 298.15 K (kcal/mol): -1863.819074183
Atomization enthalpy at 298.15 K (kcal/mol): -1874.487982201
Atomization free energy at 298.15 K (kcal/mol): -1727.1557716