Molecule SMILES: C1C2C3C1C21OCOC31
Rotational constants A, B, C (GHz): 3.91099, 1.68786, 1.45976
Dipole moment mu (Debye): 0.8921
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 910.1891
Zero-point vibrational energy (Hartree): 0.13732
Internal energy at 0 K (Hartree): -421.711005
Internal energy at 298.15 K (Hartree): -421.704591
Enthalpy at 298.15 K (Hartree): -421.703647
Free energy at 298.15 K (Hartree): -421.741812
Heat capacity at 298.15 K (cal/mol K): 26.152
Atomization energy at 0 K (kcal/mol): -1664.3163928311
Atomization energy at 298.15 K (kcal/mol): -1675.4013393161
Atomization enthalpy at 298.15 K (kcal/mol): -1684.884255324
Atomization free energy at 298.15 K (kcal/mol): -1547.508102517