Molecule SMILES: C1C23COC12COCC3
Rotational constants A, B, C (GHz): 2.80604, 1.72753, 1.46053
Dipole moment mu (Debye): 2.1185
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 967.8043
Zero-point vibrational energy (Hartree): 0.161363
Internal energy at 0 K (Hartree): -422.978533
Internal energy at 298.15 K (Hartree): -422.971412
Enthalpy at 298.15 K (Hartree): -422.970468
Free energy at 298.15 K (Hartree): -423.009762
Heat capacity at 298.15 K (cal/mol K): 29.18
Atomization energy at 0 K (kcal/mol): -1831.8500006691
Atomization energy at 298.15 K (kcal/mol): -1844.268403779
Atomization enthalpy at 298.15 K (kcal/mol): -1854.937311797
Atomization free energy at 298.15 K (kcal/mol): -1701.9355573811