Molecule SMILES: C1CC23OCOC2CC13
Rotational constants A, B, C (GHz): 3.15116, 1.68714, 1.35855
Dipole moment mu (Debye): 1.2861
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 985.7434
Zero-point vibrational energy (Hartree): 0.161345
Internal energy at 0 K (Hartree): -423.002631
Internal energy at 298.15 K (Hartree): -422.995537
Enthalpy at 298.15 K (Hartree): -422.994593
Free energy at 298.15 K (Hartree): -423.034167
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1846.9717125511
Atomization energy at 298.15 K (kcal/mol): -1859.407058404
Atomization enthalpy at 298.15 K (kcal/mol): -1870.075966422
Atomization free energy at 298.15 K (kcal/mol): -1717.249914526