Molecule SMILES: CC(O)C1(CO)CO1
Rotational constants A, B, C (GHz): 3.31399, 1.61266, 1.24832
Dipole moment mu (Debye): 0.606
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 996.7652
Zero-point vibrational energy (Hartree): 0.152328
Internal energy at 0 K (Hartree): -422.05094
Internal energy at 298.15 K (Hartree): -422.042303
Enthalpy at 298.15 K (Hartree): -422.041359
Free energy at 298.15 K (Hartree): -422.083855
Heat capacity at 298.15 K (cal/mol K): 32.401
Atomization energy at 0 K (kcal/mol): -1644.4582430171
Atomization energy at 298.15 K (kcal/mol): -1655.0355347211
Atomization enthalpy at 298.15 K (kcal/mol): -1665.112074243
Atomization free energy at 298.15 K (kcal/mol): -1524.472874636