Molecule SMILES: O=C1OC2CC3CC12O3
Rotational constants A, B, C (GHz): 3.58531, 1.60194, 1.35859
Dipole moment mu (Debye): 4.1184
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 923.0448
Zero-point vibrational energy (Hartree): 0.11385
Internal energy at 0 K (Hartree): -457.703361
Internal energy at 298.15 K (Hartree): -457.697004
Enthalpy at 298.15 K (Hartree): -457.696059
Free energy at 298.15 K (Hartree): -457.734018
Heat capacity at 298.15 K (cal/mol K): 25.71
Atomization energy at 0 K (kcal/mol): -1523.186481186
Atomization energy at 298.15 K (kcal/mol): -1532.529462687
Atomization enthalpy at 298.15 K (kcal/mol): -1540.825759176
Atomization free energy at 298.15 K (kcal/mol): -1419.3990026221