Molecule SMILES: C1C2CC3OC2OC13
Rotational constants A, B, C (GHz): 3.24684, 3.21224, 2.48318
Dipole moment mu (Debye): 2.1922
Isotropic polarizability alpha (Bohr^3): 61.62
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.348
Electronic spatial extent r2 (Bohr^2): 644.393
Zero-point vibrational energy (Hartree): 0.135116
Internal energy at 0 K (Hartree): -383.72931
Internal energy at 298.15 K (Hartree): -383.72442
Enthalpy at 298.15 K (Hartree): -383.723476
Free energy at 298.15 K (Hartree): -383.758011
Heat capacity at 298.15 K (cal/mol K): 21.633
Atomization energy at 0 K (kcal/mol): -1579.6509960241
Atomization energy at 298.15 K (kcal/mol): -1590.8030859721
Atomization enthalpy at 298.15 K (kcal/mol): -1599.693633484
Atomization free energy at 298.15 K (kcal/mol): -1470.6482901611