Molecule SMILES: C1C2OC34CC3(CC4)C12
Rotational constants A, B, C (GHz): 3.32892, 1.69933, 1.58029
Dipole moment mu (Debye): 1.3771
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 932.1283
Zero-point vibrational energy (Hartree): 0.160893
Internal energy at 0 K (Hartree): -385.822996
Internal energy at 298.15 K (Hartree): -385.816207
Enthalpy at 298.15 K (Hartree): -385.815263
Free energy at 298.15 K (Hartree): -385.853623
Heat capacity at 298.15 K (cal/mol K): 29.082
Atomization energy at 0 K (kcal/mol): -1870.924986099
Atomization energy at 298.15 K (kcal/mol): -1883.552349706
Atomization enthalpy at 298.15 K (kcal/mol): -1894.221257724
Atomization free energy at 298.15 K (kcal/mol): -1740.888806065