Molecule SMILES: OC12CC1C1OCOC21
Rotational constants A, B, C (GHz): 3.4627, 1.51709, 1.30728
Dipole moment mu (Debye): 0.5214
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 981.9169
Zero-point vibrational energy (Hartree): 0.136738
Internal energy at 0 K (Hartree): -458.919304
Internal energy at 298.15 K (Hartree): -458.912028
Enthalpy at 298.15 K (Hartree): -458.911084
Free energy at 298.15 K (Hartree): -458.950851
Heat capacity at 298.15 K (cal/mol K): 28.726
Atomization energy at 0 K (kcal/mol): -1658.3500372591
Atomization energy at 298.15 K (kcal/mol): -1668.8934434771
Atomization enthalpy at 298.15 K (kcal/mol): -1678.3763594851
Atomization free energy at 298.15 K (kcal/mol): -1541.750079933