Molecule SMILES: C1OC23CCC(CC12)C3
Rotational constants A, B, C (GHz): 2.87244, 1.81449, 1.49848
Dipole moment mu (Debye): 1.8489
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 968.1057
Zero-point vibrational energy (Hartree): 0.186934
Internal energy at 0 K (Hartree): -387.081244
Internal energy at 298.15 K (Hartree): -387.074536
Enthalpy at 298.15 K (Hartree): -387.073592
Free energy at 298.15 K (Hartree): -387.111855
Heat capacity at 298.15 K (cal/mol K): 29.086
Atomization energy at 0 K (kcal/mol): -2032.6353104171
Atomization energy at 298.15 K (kcal/mol): -2047.0906077411
Atomization enthalpy at 298.15 K (kcal/mol): -2058.945507769
Atomization free energy at 298.15 K (kcal/mol): -1889.2181284671