Molecule SMILES: C1CC23CC4OC(C12)C34
Rotational constants A, B, C (GHz): 3.3991, 1.84578, 1.47622
Dipole moment mu (Debye): 1.7958
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 924.2275
Zero-point vibrational energy (Hartree): 0.161723
Internal energy at 0 K (Hartree): -385.819715
Internal energy at 298.15 K (Hartree): -385.813332
Enthalpy at 298.15 K (Hartree): -385.812388
Free energy at 298.15 K (Hartree): -385.850031
Heat capacity at 298.15 K (cal/mol K): 27.482
Atomization energy at 0 K (kcal/mol): -1868.86612907
Atomization energy at 298.15 K (kcal/mol): -1881.7482613311
Atomization enthalpy at 298.15 K (kcal/mol): -1892.417169349
Atomization free energy at 298.15 K (kcal/mol): -1738.6347937371