Molecule SMILES: C1C2C3CC4OC(C23)C14
Rotational constants A, B, C (GHz): 2.7552, 2.13699, 1.97686
Dipole moment mu (Debye): 1.838
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 833.463
Zero-point vibrational energy (Hartree): 0.164526
Internal energy at 0 K (Hartree): -385.889085
Internal energy at 298.15 K (Hartree): -385.883337
Enthalpy at 298.15 K (Hartree): -385.882392
Free energy at 298.15 K (Hartree): -385.918743
Heat capacity at 298.15 K (cal/mol K): 25.817
Atomization energy at 0 K (kcal/mol): -1912.3964284001
Atomization energy at 298.15 K (kcal/mol): -1925.6770288761
Atomization enthalpy at 298.15 K (kcal/mol): -1936.345309385
Atomization free energy at 298.15 K (kcal/mol): -1781.7521921451