Molecule SMILES: CC12CC3CC1OC2C3
Rotational constants A, B, C (GHz): 2.48874, 1.9403, 1.73321
Dipole moment mu (Debye): 1.7585
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 940.696
Zero-point vibrational energy (Hartree): 0.185879
Internal energy at 0 K (Hartree): -387.106865
Internal energy at 298.15 K (Hartree): -387.099914
Enthalpy at 298.15 K (Hartree): -387.09897
Free energy at 298.15 K (Hartree): -387.137574
Heat capacity at 298.15 K (cal/mol K): 29.925
Atomization energy at 0 K (kcal/mol): -2048.7127185061
Atomization energy at 298.15 K (kcal/mol): -2063.0155311431
Atomization enthalpy at 298.15 K (kcal/mol): -2074.870431171
Atomization free energy at 298.15 K (kcal/mol): -1905.357032438