Molecule SMILES: CC12C(O)C1OC2CO
Rotational constants A, B, C (GHz): 2.31638, 1.3466, 1.14576
Dipole moment mu (Debye): 2.2087
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1169.4275
Zero-point vibrational energy (Hartree): 0.157678
Internal energy at 0 K (Hartree): -460.108408
Internal energy at 298.15 K (Hartree): -460.099209
Enthalpy at 298.15 K (Hartree): -460.098265
Free energy at 298.15 K (Hartree): -460.142167
Heat capacity at 298.15 K (cal/mol K): 34.524
Atomization energy at 0 K (kcal/mol): -1776.6718792811
Atomization energy at 298.15 K (kcal/mol): -1787.78569118
Atomization enthalpy at 298.15 K (kcal/mol): -1798.454599198
Atomization free energy at 298.15 K (kcal/mol): -1648.089010091