Molecule SMILES: CC1(O)CC(O)C(=O)C1
Rotational constants A, B, C (GHz): 2.76205, 1.24813, 1.05979
Dipole moment mu (Debye): 3.4591
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1194.1961
Zero-point vibrational energy (Hartree): 0.157188
Internal energy at 0 K (Hartree): -460.196312
Internal energy at 298.15 K (Hartree): -460.187136
Enthalpy at 298.15 K (Hartree): -460.186192
Free energy at 298.15 K (Hartree): -460.229972
Heat capacity at 298.15 K (cal/mol K): 35.264
Atomization energy at 0 K (kcal/mol): -1831.8324304171
Atomization energy at 298.15 K (kcal/mol): -1842.960675023
Atomization enthalpy at 298.15 K (kcal/mol): -1853.629583041
Atomization free energy at 298.15 K (kcal/mol): -1703.187437836