Molecule SMILES: CC1CC(O)CC(=O)O1
Rotational constants A, B, C (GHz): 1.89779, 1.60818, 0.91379
Dipole moment mu (Debye): 3.4064
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1263.2073
Zero-point vibrational energy (Hartree): 0.158903
Internal energy at 0 K (Hartree): -460.213097
Internal energy at 298.15 K (Hartree): -460.204175
Enthalpy at 298.15 K (Hartree): -460.203231
Free energy at 298.15 K (Hartree): -460.246842
Heat capacity at 298.15 K (cal/mol K): 33.455
Atomization energy at 0 K (kcal/mol): -1842.3651689821
Atomization energy at 298.15 K (kcal/mol): -1853.6528008741
Atomization enthalpy at 298.15 K (kcal/mol): -1864.3217088921
Atomization free energy at 298.15 K (kcal/mol): -1713.7735146661