Molecule SMILES: CC12OC(=O)C1(O)C2O
Rotational constants A, B, C (GHz): 2.44538, 1.56174, 1.24391
Dipole moment mu (Debye): 2.9407
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1025.1532
Zero-point vibrational energy (Hartree): 0.109792
Internal energy at 0 K (Hartree): -494.885607
Internal energy at 298.15 K (Hartree): -494.876921
Enthalpy at 298.15 K (Hartree): -494.875977
Free energy at 298.15 K (Hartree): -494.918603
Heat capacity at 298.15 K (cal/mol K): 31.979
Atomization energy at 0 K (kcal/mol): -1500.8716336371
Atomization energy at 298.15 K (kcal/mol): -1508.752519168
Atomization enthalpy at 298.15 K (kcal/mol): -1517.049443166
Atomization free energy at 298.15 K (kcal/mol): -1398.295874952