Molecule SMILES: OC12CC(C1)CC1OC21
Rotational constants A, B, C (GHz): 2.55188, 1.94736, 1.43604
Dipole moment mu (Debye): 2.6374
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 953.5975
Zero-point vibrational energy (Hartree): 0.161051
Internal energy at 0 K (Hartree): -423.006445
Internal energy at 298.15 K (Hartree): -422.999339
Enthalpy at 298.15 K (Hartree): -422.998394
Free energy at 298.15 K (Hartree): -423.037337
Heat capacity at 298.15 K (cal/mol K): 30.083
Atomization energy at 0 K (kcal/mol): -1849.3650318771
Atomization energy at 298.15 K (kcal/mol): -1861.7928476221
Atomization enthalpy at 298.15 K (kcal/mol): -1872.461128131
Atomization free energy at 298.15 K (kcal/mol): -1719.2391180561