Molecule SMILES: C1OC2C3NC12C1OC31
Rotational constants A, B, C (GHz): 3.5658, 1.75814, 1.63329
Dipole moment mu (Debye): 2.6852
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 851.4345
Zero-point vibrational energy (Hartree): 0.126448
Internal energy at 0 K (Hartree): -437.746935
Internal energy at 298.15 K (Hartree): -437.741043
Enthalpy at 298.15 K (Hartree): -437.740099
Free energy at 298.15 K (Hartree): -437.776847
Heat capacity at 298.15 K (cal/mol K): 25.321
Atomization energy at 0 K (kcal/mol): -1538.2586198571
Atomization energy at 298.15 K (kcal/mol): -1548.7819457871
Atomization enthalpy at 298.15 K (kcal/mol): -1557.67186579
Atomization free energy at 298.15 K (kcal/mol): -1427.266082955