Molecule SMILES: N1C2C3OC3C1C1OC21
Rotational constants A, B, C (GHz): 4.01659, 1.70755, 1.61789
Dipole moment mu (Debye): 2.5744
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 839.2889
Zero-point vibrational energy (Hartree): 0.127683
Internal energy at 0 K (Hartree): -437.822105
Internal energy at 298.15 K (Hartree): -437.816432
Enthalpy at 298.15 K (Hartree): -437.815488
Free energy at 298.15 K (Hartree): -437.851835
Heat capacity at 298.15 K (cal/mol K): 24.631
Atomization energy at 0 K (kcal/mol): -1585.4284713871
Atomization energy at 298.15 K (kcal/mol): -1596.089221788
Atomization enthalpy at 298.15 K (kcal/mol): -1604.979141791
Atomization free energy at 298.15 K (kcal/mol): -1474.321727847