Molecule SMILES: CC1C2OC1C1OCC21
Rotational constants A, B, C (GHz): 3.22455, 1.51907, 1.4247
Dipole moment mu (Debye): 1.2878
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1000.0178
Zero-point vibrational energy (Hartree): 0.161325
Internal energy at 0 K (Hartree): -422.977479
Internal energy at 298.15 K (Hartree): -422.970464
Enthalpy at 298.15 K (Hartree): -422.969519
Free energy at 298.15 K (Hartree): -423.008581
Heat capacity at 298.15 K (cal/mol K): 28.735
Atomization energy at 0 K (kcal/mol): -1831.1886061831
Atomization energy at 298.15 K (kcal/mol): -1843.673525247
Atomization enthalpy at 298.15 K (kcal/mol): -1854.341805756
Atomization free energy at 298.15 K (kcal/mol): -1701.194469252