Molecule SMILES: C1C2OC3C2CCCC13
Rotational constants A, B, C (GHz): 2.94362, 1.75091, 1.50177
Dipole moment mu (Debye): 1.8728
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 971.7568
Zero-point vibrational energy (Hartree): 0.187677
Internal energy at 0 K (Hartree): -387.086758
Internal energy at 298.15 K (Hartree): -387.080169
Enthalpy at 298.15 K (Hartree): -387.079225
Free energy at 298.15 K (Hartree): -387.117328
Heat capacity at 298.15 K (cal/mol K): 28.54
Atomization energy at 0 K (kcal/mol): -2036.095395043
Atomization energy at 298.15 K (kcal/mol): -2050.625365938
Atomization enthalpy at 298.15 K (kcal/mol): -2062.480265966
Atomization free energy at 298.15 K (kcal/mol): -1892.652485224