Molecule SMILES: C1OC23COC12C1NC31
Rotational constants A, B, C (GHz): 2.85463, 2.07554, 1.76088
Dipole moment mu (Debye): 2.4772
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 828.1718
Zero-point vibrational energy (Hartree): 0.125463
Internal energy at 0 K (Hartree): -437.74171
Internal energy at 298.15 K (Hartree): -437.735364
Enthalpy at 298.15 K (Hartree): -437.73442
Free energy at 298.15 K (Hartree): -437.772013
Heat capacity at 298.15 K (cal/mol K): 26.377
Atomization energy at 0 K (kcal/mol): -1534.9798853321
Atomization energy at 298.15 K (kcal/mol): -1545.2183221761
Atomization enthalpy at 298.15 K (kcal/mol): -1554.108242179
Atomization free energy at 298.15 K (kcal/mol): -1424.2327044491