Molecule SMILES: CCC1OC11CC2OC12
Rotational constants A, B, C (GHz): 4.43949, 0.9403, 0.93033
Dipole moment mu (Debye): 0.6525
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1349.8566
Zero-point vibrational energy (Hartree): 0.157467
Internal energy at 0 K (Hartree): -422.965935
Internal energy at 298.15 K (Hartree): -422.957399
Enthalpy at 298.15 K (Hartree): -422.956455
Free energy at 298.15 K (Hartree): -422.999465
Heat capacity at 298.15 K (cal/mol K): 32.193
Atomization energy at 0 K (kcal/mol): -1823.9446422871
Atomization energy at 298.15 K (kcal/mol): -1835.475120162
Atomization enthalpy at 298.15 K (kcal/mol): -1846.14402818
Atomization free energy at 298.15 K (kcal/mol): -1695.474097208