Molecule SMILES: C1C2COCCN12
Rotational constants A, B, C (GHz): 4.27867, 3.12441, 2.17305
Dipole moment mu (Debye): 1.3507
Isotropic polarizability alpha (Bohr^3): 59.84
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 639.0353
Zero-point vibrational energy (Hartree): 0.13957
Internal energy at 0 K (Hartree): -325.739818
Internal energy at 298.15 K (Hartree): -325.73398
Enthalpy at 298.15 K (Hartree): -325.733035
Free energy at 298.15 K (Hartree): -325.769247
Heat capacity at 298.15 K (cal/mol K): 22.876
Atomization energy at 0 K (kcal/mol): -1477.8219730491
Atomization energy at 298.15 K (kcal/mol): -1488.378556956
Atomization enthalpy at 298.15 K (kcal/mol): -1497.269104468
Atomization free energy at 298.15 K (kcal/mol): -1371.66564801