Molecule SMILES: C1OC2OCCN3C1C23
Rotational constants A, B, C (GHz): 2.52772, 2.16362, 1.67486
Dipole moment mu (Debye): 1.4846
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 874.8837
Zero-point vibrational energy (Hartree): 0.151505
Internal energy at 0 K (Hartree): -439.056073
Internal energy at 298.15 K (Hartree): -439.04954
Enthalpy at 298.15 K (Hartree): -439.048595
Free energy at 298.15 K (Hartree): -439.086825
Heat capacity at 298.15 K (cal/mol K): 26.74
Atomization energy at 0 K (kcal/mol): -1731.9028771851
Atomization energy at 298.15 K (kcal/mol): -1743.801075334
Atomization enthalpy at 298.15 K (kcal/mol): -1753.876359838
Atomization free energy at 298.15 K (kcal/mol): -1608.066486071