Molecule SMILES: COC1C2NC3C2OC13
Rotational constants A, B, C (GHz): 3.31775, 1.50768, 1.27422
Dipole moment mu (Debye): 0.6165
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1026.6106
Zero-point vibrational energy (Hartree): 0.148983
Internal energy at 0 K (Hartree): -438.996425
Internal energy at 298.15 K (Hartree): -438.989211
Enthalpy at 298.15 K (Hartree): -438.988266
Free energy at 298.15 K (Hartree): -439.028289
Heat capacity at 298.15 K (cal/mol K): 28.377
Atomization energy at 0 K (kcal/mol): -1694.473220353
Atomization energy at 298.15 K (kcal/mol): -1705.944084873
Atomization enthalpy at 298.15 K (kcal/mol): -1716.019369377
Atomization free energy at 298.15 K (kcal/mol): -1571.334619247