Molecule SMILES: CC1OC2CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.72543, 1.5353, 1.19845
Dipole moment mu (Debye): 1.6113
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1114.8555
Zero-point vibrational energy (Hartree): 0.182608
Internal energy at 0 K (Hartree): -387.045898
Internal energy at 298.15 K (Hartree): -387.03768
Enthalpy at 298.15 K (Hartree): -387.036736
Free energy at 298.15 K (Hartree): -387.078515
Heat capacity at 298.15 K (cal/mol K): 32.728
Atomization energy at 0 K (kcal/mol): -2010.4553773031
Atomization energy at 298.15 K (kcal/mol): -2023.9631360371
Atomization enthalpy at 298.15 K (kcal/mol): -2035.818036065
Atomization free energy at 298.15 K (kcal/mol): -1868.296978407