Molecule SMILES: CC1OC2=NCC(O)C12
Rotational constants A, B, C (GHz): 2.63639, 1.70743, 1.2577
Dipole moment mu (Debye): 2.722
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1026.3713
Zero-point vibrational energy (Hartree): 0.148353
Internal energy at 0 K (Hartree): -439.060369
Internal energy at 298.15 K (Hartree): -439.052408
Enthalpy at 298.15 K (Hartree): -439.051464
Free energy at 298.15 K (Hartree): -439.092683
Heat capacity at 298.15 K (cal/mol K): 30.915
Atomization energy at 0 K (kcal/mol): -1734.598655849
Atomization energy at 298.15 K (kcal/mol): -1745.600771146
Atomization enthalpy at 298.15 K (kcal/mol): -1755.676683159
Atomization free energy at 298.15 K (kcal/mol): -1611.742433793