Molecule SMILES: O=C1COCC2NC2C1
Rotational constants A, B, C (GHz): 2.57936, 1.5813, 1.08582
Dipole moment mu (Debye): 2.5471
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1097.1061
Zero-point vibrational energy (Hartree): 0.149535
Internal energy at 0 K (Hartree): -439.067669
Internal energy at 298.15 K (Hartree): -439.059978
Enthalpy at 298.15 K (Hartree): -439.059034
Free energy at 298.15 K (Hartree): -439.100102
Heat capacity at 298.15 K (cal/mol K): 29.712
Atomization energy at 0 K (kcal/mol): -1739.1794715491
Atomization energy at 298.15 K (kcal/mol): -1750.351014276
Atomization enthalpy at 298.15 K (kcal/mol): -1760.426926289
Atomization free energy at 298.15 K (kcal/mol): -1616.397923064