Molecule SMILES: C1OC2C3CNC12CO3
Rotational constants A, B, C (GHz): 2.84352, 1.89634, 1.70763
Dipole moment mu (Debye): 1.9098
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 877.307
Zero-point vibrational energy (Hartree): 0.151297
Internal energy at 0 K (Hartree): -439.007968
Internal energy at 298.15 K (Hartree): -439.001586
Enthalpy at 298.15 K (Hartree): -439.000642
Free energy at 298.15 K (Hartree): -439.038359
Heat capacity at 298.15 K (cal/mol K): 26.962
Atomization energy at 0 K (kcal/mol): -1701.7165567401
Atomization energy at 298.15 K (kcal/mol): -1713.709508748
Atomization enthalpy at 298.15 K (kcal/mol): -1723.785420761
Atomization free energy at 298.15 K (kcal/mol): -1577.6536348771