Molecule SMILES: c1c(ocn1)OC2CC2
Rotational constants A, B, C (GHz): 5.1526, 0.9854, 0.93911
Dipole moment mu (Debye): 2.723
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1259.4564
Zero-point vibrational energy (Hartree): 0.124801
Internal energy at 0 K (Hartree): -437.883672
Internal energy at 298.15 K (Hartree): -437.876006
Enthalpy at 298.15 K (Hartree): -437.875061
Free energy at 298.15 K (Hartree): -437.917587
Heat capacity at 298.15 K (cal/mol K): 28.066
Atomization energy at 0 K (kcal/mol): -1624.0623179901
Atomization energy at 298.15 K (kcal/mol): -1633.472442954
Atomization enthalpy at 298.15 K (kcal/mol): -1642.361735448
Atomization free energy at 298.15 K (kcal/mol): -1515.5816996151