Molecule SMILES: OC1CCC2C3OC2C13
Rotational constants A, B, C (GHz): 2.91464, 1.66405, 1.35257
Dipole moment mu (Debye): 3.2324
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 991.1448
Zero-point vibrational energy (Hartree): 0.161366
Internal energy at 0 K (Hartree): -422.966173
Internal energy at 298.15 K (Hartree): -422.95903
Enthalpy at 298.15 K (Hartree): -422.958086
Free energy at 298.15 K (Hartree): -422.997476
Heat capacity at 298.15 K (cal/mol K): 29.365
Atomization energy at 0 K (kcal/mol): -1824.0939894291
Atomization energy at 298.15 K (kcal/mol): -1836.498587341
Atomization enthalpy at 298.15 K (kcal/mol): -1847.167495359
Atomization free energy at 298.15 K (kcal/mol): -1694.2259818071