Molecule SMILES: C1C2COCOCCN12
Rotational constants A, B, C (GHz): 2.38888, 1.75972, 1.20658
Dipole moment mu (Debye): 1.8108
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1064.0422
Zero-point vibrational energy (Hartree): 0.173522
Internal energy at 0 K (Hartree): -440.229791
Internal energy at 298.15 K (Hartree): -440.222026
Enthalpy at 298.15 K (Hartree): -440.221082
Free energy at 298.15 K (Hartree): -440.261887
Heat capacity at 298.15 K (cal/mol K): 30.756
Atomization energy at 0 K (kcal/mol): -1840.5698657331
Atomization energy at 298.15 K (kcal/mol): -1853.472078282
Atomization enthalpy at 298.15 K (kcal/mol): -1864.733982305
Atomization free energy at 298.15 K (kcal/mol): -1704.205884943