Molecule SMILES: C1C2CC3(COC3)CC12
Rotational constants A, B, C (GHz): 3.61142, 1.2302, 1.22818
Dipole moment mu (Debye): 2.0603
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1123.5649
Zero-point vibrational energy (Hartree): 0.184874
Internal energy at 0 K (Hartree): -387.068754
Internal energy at 298.15 K (Hartree): -387.061075
Enthalpy at 298.15 K (Hartree): -387.060131
Free energy at 298.15 K (Hartree): -387.101159
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -2024.7977230071
Atomization energy at 298.15 K (kcal/mol): -2038.6437090921
Atomization enthalpy at 298.15 K (kcal/mol): -2050.49860912
Atomization free energy at 298.15 K (kcal/mol): -1882.5062922031