Molecule SMILES: CC(=O)C1(C)C(O)C1O
Rotational constants A, B, C (GHz): 1.94066, 1.44113, 1.39653
Dipole moment mu (Debye): 2.9326
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1113.894
Zero-point vibrational energy (Hartree): 0.155517
Internal energy at 0 K (Hartree): -460.15314
Internal energy at 298.15 K (Hartree): -460.143042
Enthalpy at 298.15 K (Hartree): -460.142097
Free energy at 298.15 K (Hartree): -460.187975
Heat capacity at 298.15 K (cal/mol K): 37.057
Atomization energy at 0 K (kcal/mol): -1804.7416118691
Atomization energy at 298.15 K (kcal/mol): -1815.2912931771
Atomization enthalpy at 298.15 K (kcal/mol): -1825.959573686
Atomization free energy at 298.15 K (kcal/mol): -1676.833942363