Molecule SMILES: CC1COC(=O)C(O)C1
Rotational constants A, B, C (GHz): 2.81491, 1.30212, 0.93506
Dipole moment mu (Debye): 3.9795
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1246.2897
Zero-point vibrational energy (Hartree): 0.159752
Internal energy at 0 K (Hartree): -460.210502
Internal energy at 298.15 K (Hartree): -460.201843
Enthalpy at 298.15 K (Hartree): -460.200898
Free energy at 298.15 K (Hartree): -460.243778
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1840.7367831271
Atomization energy at 298.15 K (kcal/mol): -1852.189449886
Atomization enthalpy at 298.15 K (kcal/mol): -1862.857730395
Atomization free energy at 298.15 K (kcal/mol): -1711.8508270901