Molecule SMILES: CC12COC(=O)C1(C)O2
Rotational constants A, B, C (GHz): 2.56602, 1.73939, 1.21679
Dipole moment mu (Debye): 4.594
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1036.1813
Zero-point vibrational energy (Hartree): 0.134391
Internal energy at 0 K (Hartree): -458.999613
Internal energy at 298.15 K (Hartree): -458.991079
Enthalpy at 298.15 K (Hartree): -458.990134
Free energy at 298.15 K (Hartree): -459.032487
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1708.7446575401
Atomization energy at 298.15 K (kcal/mol): -1718.4986574361
Atomization enthalpy at 298.15 K (kcal/mol): -1727.9809459351
Atomization free energy at 298.15 K (kcal/mol): -1592.977404657