Molecule SMILES: C1CC11CC=C2COC12
Rotational constants A, B, C (GHz): 2.9296, 1.64357, 1.21849
Dipole moment mu (Debye): 1.4313
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1052.5596
Zero-point vibrational energy (Hartree): 0.160457
Internal energy at 0 K (Hartree): -385.838308
Internal energy at 298.15 K (Hartree): -385.830867
Enthalpy at 298.15 K (Hartree): -385.829923
Free energy at 298.15 K (Hartree): -385.870097
Heat capacity at 298.15 K (cal/mol K): 29.858
Atomization energy at 0 K (kcal/mol): -1880.533403907
Atomization energy at 298.15 K (kcal/mol): -1892.7516316461
Atomization enthalpy at 298.15 K (kcal/mol): -1903.420539664
Atomization free energy at 298.15 K (kcal/mol): -1751.2263893311