Molecule SMILES: C1NC23COC12COC3
Rotational constants A, B, C (GHz): 2.50142, 1.87521, 1.77337
Dipole moment mu (Debye): 1.1362
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 894.0238
Zero-point vibrational energy (Hartree): 0.149935
Internal energy at 0 K (Hartree): -439.018827
Internal energy at 298.15 K (Hartree): -439.011848
Enthalpy at 298.15 K (Hartree): -439.010903
Free energy at 298.15 K (Hartree): -439.049968
Heat capacity at 298.15 K (cal/mol K): 28.176
Atomization energy at 0 K (kcal/mol): -1708.530676971
Atomization energy at 298.15 K (kcal/mol): -1720.149006106
Atomization enthalpy at 298.15 K (kcal/mol): -1730.22429061
Atomization free energy at 298.15 K (kcal/mol): -1584.938386858