Molecule SMILES: OC1C2CC3(CC3)CC12
Rotational constants A, B, C (GHz): 2.85585, 1.45527, 1.32611
Dipole moment mu (Debye): 1.9244
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1073.7227
Zero-point vibrational energy (Hartree): 0.183941
Internal energy at 0 K (Hartree): -387.07071
Internal energy at 298.15 K (Hartree): -387.062598
Enthalpy at 298.15 K (Hartree): -387.061654
Free energy at 298.15 K (Hartree): -387.102906
Heat capacity at 298.15 K (cal/mol K): 32.92
Atomization energy at 0 K (kcal/mol): -2026.0251306111
Atomization energy at 298.15 K (kcal/mol): -2039.599405299
Atomization enthalpy at 298.15 K (kcal/mol): -2051.454305327
Atomization free energy at 298.15 K (kcal/mol): -1883.602550426