Molecule SMILES: OC1C2OCC3(CC3)C12
Rotational constants A, B, C (GHz): 2.70398, 1.60431, 1.3618
Dipole moment mu (Debye): 1.8342
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1018.7099
Zero-point vibrational energy (Hartree): 0.160127
Internal energy at 0 K (Hartree): -422.986444
Internal energy at 298.15 K (Hartree): -422.978729
Enthalpy at 298.15 K (Hartree): -422.977785
Free energy at 298.15 K (Hartree): -423.018489
Heat capacity at 298.15 K (cal/mol K): 30.99
Atomization energy at 0 K (kcal/mol): -1836.8142243681
Atomization energy at 298.15 K (kcal/mol): -1848.859887132
Atomization enthalpy at 298.15 K (kcal/mol): -1859.52879515
Atomization free energy at 298.15 K (kcal/mol): -1707.411828424