Molecule SMILES: CC1C2CC3(COC3)C12
Rotational constants A, B, C (GHz): 3.18219, 1.30546, 1.13093
Dipole moment mu (Debye): 2.0907
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1161.2862
Zero-point vibrational energy (Hartree): 0.182946
Internal energy at 0 K (Hartree): -387.036791
Internal energy at 298.15 K (Hartree): -387.028423
Enthalpy at 298.15 K (Hartree): -387.027479
Free energy at 298.15 K (Hartree): -387.069944
Heat capacity at 298.15 K (cal/mol K): 32.346
Atomization energy at 0 K (kcal/mol): -2004.7406528401
Atomization energy at 298.15 K (kcal/mol): -2018.1542852241
Atomization enthalpy at 298.15 K (kcal/mol): -2030.009185252
Atomization free energy at 298.15 K (kcal/mol): -1862.9185987681