Molecule SMILES: C1NC2COC1OC2
Rotational constants A, B, C (GHz): 2.67524, 2.60508, 2.58577
Dipole moment mu (Debye): 1.8754
Isotropic polarizability alpha (Bohr^3): 62.2
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 711.1142
Zero-point vibrational energy (Hartree): 0.146539
Internal energy at 0 K (Hartree): -400.991599
Internal energy at 298.15 K (Hartree): -400.985423
Enthalpy at 298.15 K (Hartree): -400.984479
Free energy at 298.15 K (Hartree): -401.021921
Heat capacity at 298.15 K (cal/mol K): 24.565
Atomization energy at 0 K (kcal/mol): -1595.292912867
Atomization energy at 298.15 K (kcal/mol): -1606.5259514761
Atomization enthalpy at 298.15 K (kcal/mol): -1616.009494993
Atomization free energy at 298.15 K (kcal/mol): -1480.313811288