Molecule SMILES: C1OC2CC3(COC3)C12
Rotational constants A, B, C (GHz): 3.77538, 1.24855, 1.14005
Dipole moment mu (Debye): 1.241
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1111.9928
Zero-point vibrational energy (Hartree): 0.159988
Internal energy at 0 K (Hartree): -422.96019
Internal energy at 298.15 K (Hartree): -422.952527
Enthalpy at 298.15 K (Hartree): -422.951583
Free energy at 298.15 K (Hartree): -422.993157
Heat capacity at 298.15 K (cal/mol K): 29.122
Atomization energy at 0 K (kcal/mol): -1820.3396030821
Atomization energy at 298.15 K (kcal/mol): -1832.417896314
Atomization enthalpy at 298.15 K (kcal/mol): -1843.0868043321
Atomization free energy at 298.15 K (kcal/mol): -1691.5157704361