Molecule SMILES: COC12C3OC1C(C)C23
Rotational constants A, B, C (GHz): 2.64219, 1.50382, 1.21733
Dipole moment mu (Debye): 1.0608
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1107.087
Zero-point vibrational energy (Hartree): 0.158001
Internal energy at 0 K (Hartree): -422.941746
Internal energy at 298.15 K (Hartree): -422.933358
Enthalpy at 298.15 K (Hartree): -422.932414
Free energy at 298.15 K (Hartree): -422.974723
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -1808.7658270861
Atomization energy at 298.15 K (kcal/mol): -1820.3891762931
Atomization enthalpy at 298.15 K (kcal/mol): -1831.058084311
Atomization free energy at 298.15 K (kcal/mol): -1679.94826953