Molecule SMILES: CCC(C)(C=O)C(C)O
Rotational constants A, B, C (GHz): 2.05634, 1.25561, 1.17787
Dipole moment mu (Debye): 2.8824
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1274.5879
Zero-point vibrational energy (Hartree): 0.202451
Internal energy at 0 K (Hartree): -425.444882
Internal energy at 298.15 K (Hartree): -425.433891
Enthalpy at 298.15 K (Hartree): -425.432946
Free energy at 298.15 K (Hartree): -425.480476
Heat capacity at 298.15 K (cal/mol K): 40.677
Atomization energy at 0 K (kcal/mol): -2123.8029554821
Atomization energy at 298.15 K (kcal/mol): -2137.3471097381
Atomization enthalpy at 298.15 K (kcal/mol): -2150.3873742671
Atomization free energy at 298.15 K (kcal/mol): -1969.8856654351