Molecule SMILES: CC12CC3(COC3C1)C2
Rotational constants A, B, C (GHz): 3.68786, 1.41059, 1.27593
Dipole moment mu (Debye): 1.9088
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1072.5465
Zero-point vibrational energy (Hartree): 0.184219
Internal energy at 0 K (Hartree): -387.032775
Internal energy at 298.15 K (Hartree): -387.025317
Enthalpy at 298.15 K (Hartree): -387.024373
Free energy at 298.15 K (Hartree): -387.064024
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -2002.2205766961
Atomization energy at 298.15 K (kcal/mol): -2016.20524227
Atomization enthalpy at 298.15 K (kcal/mol): -2028.060142298
Atomization free energy at 298.15 K (kcal/mol): -1859.2037454881