Molecule SMILES: OC1C(=O)C2C3CC12O3
Rotational constants A, B, C (GHz): 2.32093, 1.6331, 1.28
Dipole moment mu (Debye): 3.0701
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1009.96
Zero-point vibrational energy (Hartree): 0.112182
Internal energy at 0 K (Hartree): -457.800357
Internal energy at 298.15 K (Hartree): -457.792345
Enthalpy at 298.15 K (Hartree): -457.791401
Free energy at 298.15 K (Hartree): -457.833274
Heat capacity at 298.15 K (cal/mol K): 29.572
Atomization energy at 0 K (kcal/mol): -1584.0523441501
Atomization energy at 298.15 K (kcal/mol): -1592.3567982561
Atomization enthalpy at 298.15 K (kcal/mol): -1600.653722254
Atomization free energy at 298.15 K (kcal/mol): -1481.683035926