Molecule SMILES: C1OC2C3OC12C1NC31
Rotational constants A, B, C (GHz): 3.66258, 1.7492, 1.64058
Dipole moment mu (Debye): 3.1098
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 852.6719
Zero-point vibrational energy (Hartree): 0.126193
Internal energy at 0 K (Hartree): -437.74868
Internal energy at 298.15 K (Hartree): -437.742753
Enthalpy at 298.15 K (Hartree): -437.741809
Free energy at 298.15 K (Hartree): -437.778602
Heat capacity at 298.15 K (cal/mol K): 25.531
Atomization energy at 0 K (kcal/mol): -1539.3536230621
Atomization energy at 298.15 K (kcal/mol): -1549.854986177
Atomization enthalpy at 298.15 K (kcal/mol): -1558.74490618
Atomization free energy at 298.15 K (kcal/mol): -1428.36736125