Molecule SMILES: C1OC11C2NC3C2OC13
Rotational constants A, B, C (GHz): 3.20926, 1.8977, 1.54118
Dipole moment mu (Debye): 0.4177
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 866.3441
Zero-point vibrational energy (Hartree): 0.126416
Internal energy at 0 K (Hartree): -437.791101
Internal energy at 298.15 K (Hartree): -437.784955
Enthalpy at 298.15 K (Hartree): -437.784011
Free energy at 298.15 K (Hartree): -437.821468
Heat capacity at 298.15 K (cal/mol K): 25.546
Atomization energy at 0 K (kcal/mol): -1565.9731823511
Atomization energy at 298.15 K (kcal/mol): -1576.337120995
Atomization enthalpy at 298.15 K (kcal/mol): -1585.227040998
Atomization free energy at 298.15 K (kcal/mol): -1455.266162044