Molecule SMILES: COC1C2OC3C2C13O
Rotational constants A, B, C (GHz): 2.70319, 1.59675, 1.21195
Dipole moment mu (Debye): 0.9577
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1048.3191
Zero-point vibrational energy (Hartree): 0.134251
Internal energy at 0 K (Hartree): -458.868474
Internal energy at 298.15 K (Hartree): -458.860345
Enthalpy at 298.15 K (Hartree): -458.859401
Free energy at 298.15 K (Hartree): -458.901424
Heat capacity at 298.15 K (cal/mol K): 30.635
Atomization energy at 0 K (kcal/mol): -1626.4537547891
Atomization energy at 298.15 K (kcal/mol): -1636.46189583
Atomization enthalpy at 298.15 K (kcal/mol): -1645.944811838
Atomization free energy at 298.15 K (kcal/mol): -1510.7341925901