Molecule SMILES: C1CC11CCC2COC12
Rotational constants A, B, C (GHz): 2.93294, 1.54904, 1.25296
Dipole moment mu (Debye): 1.7247
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1080.736
Zero-point vibrational energy (Hartree): 0.184898
Internal energy at 0 K (Hartree): -387.075711
Internal energy at 298.15 K (Hartree): -387.06806
Enthalpy at 298.15 K (Hartree): -387.067116
Free energy at 298.15 K (Hartree): -387.107777
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -2029.1633031201
Atomization energy at 298.15 K (kcal/mol): -2043.0268594571
Atomization enthalpy at 298.15 K (kcal/mol): -2054.881759485
Atomization free energy at 298.15 K (kcal/mol): -1886.6591467651