Molecule SMILES: CC1CC2OC3C2OC13
Rotational constants A, B, C (GHz): 2.67859, 1.88883, 1.68719
Dipole moment mu (Debye): 0.194
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 912.0533
Zero-point vibrational energy (Hartree): 0.161586
Internal energy at 0 K (Hartree): -422.993285
Internal energy at 298.15 K (Hartree): -422.986445
Enthalpy at 298.15 K (Hartree): -422.985501
Free energy at 298.15 K (Hartree): -423.024109
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1841.1070134371
Atomization energy at 298.15 K (kcal/mol): -1853.701746576
Atomization enthalpy at 298.15 K (kcal/mol): -1864.370654594
Atomization free energy at 298.15 K (kcal/mol): -1710.938429004