Molecule SMILES: CC1OCC2C3OC1C23
Rotational constants A, B, C (GHz): 2.88433, 1.80702, 1.38442
Dipole moment mu (Debye): 2.3787
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 980.8495
Zero-point vibrational energy (Hartree): 0.160582
Internal energy at 0 K (Hartree): -422.984792
Internal energy at 298.15 K (Hartree): -422.977483
Enthalpy at 298.15 K (Hartree): -422.976539
Free energy at 298.15 K (Hartree): -423.016238
Heat capacity at 298.15 K (cal/mol K): 29.488
Atomization energy at 0 K (kcal/mol): -1835.7775795001
Atomization energy at 298.15 K (kcal/mol): -1848.078010918
Atomization enthalpy at 298.15 K (kcal/mol): -1858.746918936
Atomization free energy at 298.15 K (kcal/mol): -1705.999305665