Molecule SMILES: C1C2CC3OC(CC13)O2
Rotational constants A, B, C (GHz): 2.51934, 2.19582, 2.08737
Dipole moment mu (Debye): 2.0522
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 828.18
Zero-point vibrational energy (Hartree): 0.165065
Internal energy at 0 K (Hartree): -423.055227
Internal energy at 298.15 K (Hartree): -423.049509
Enthalpy at 298.15 K (Hartree): -423.048565
Free energy at 298.15 K (Hartree): -423.084883
Heat capacity at 298.15 K (cal/mol K): 25.791
Atomization energy at 0 K (kcal/mol): -1879.9761759151
Atomization energy at 298.15 K (kcal/mol): -1893.274974152
Atomization enthalpy at 298.15 K (kcal/mol): -1903.94388217
Atomization free energy at 298.15 K (kcal/mol): -1749.07466097