Molecule SMILES: CC(O)C1(O)CC1CO
Rotational constants A, B, C (GHz): 2.11656, 1.37214, 1.07723
Dipole moment mu (Debye): 3.9449
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1231.3295
Zero-point vibrational energy (Hartree): 0.180961
Internal energy at 0 K (Hartree): -461.344672
Internal energy at 298.15 K (Hartree): -461.334797
Enthalpy at 298.15 K (Hartree): -461.333853
Free energy at 298.15 K (Hartree): -461.378786
Heat capacity at 298.15 K (cal/mol K): 37.99
Atomization energy at 0 K (kcal/mol): -1924.5870457431
Atomization energy at 298.15 K (kcal/mol): -1937.053767046
Atomization enthalpy at 298.15 K (kcal/mol): -1948.908667074
Atomization free energy at 298.15 K (kcal/mol): -1782.855980476