Molecule SMILES: C1C2CC3(CCC3)OC12
Rotational constants A, B, C (GHz): 3.69086, 1.27819, 1.26443
Dipole moment mu (Debye): 1.1556
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1112.3945
Zero-point vibrational energy (Hartree): 0.184252
Internal energy at 0 K (Hartree): -387.073138
Internal energy at 298.15 K (Hartree): -387.065522
Enthalpy at 298.15 K (Hartree): -387.064578
Free energy at 298.15 K (Hartree): -387.105092
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -2027.548722463
Atomization energy at 298.15 K (kcal/mol): -2041.4342416151
Atomization enthalpy at 298.15 K (kcal/mol): -2053.289141643
Atomization free energy at 298.15 K (kcal/mol): -1884.9742851001