Molecule SMILES: C1OCC2NC2CO1
Rotational constants A, B, C (GHz): 3.31973, 2.21249, 1.48825
Dipole moment mu (Debye): 1.5594
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 842.3467
Zero-point vibrational energy (Hartree): 0.145427
Internal energy at 0 K (Hartree): -400.962392
Internal energy at 298.15 K (Hartree): -400.95589
Enthalpy at 298.15 K (Hartree): -400.954946
Free energy at 298.15 K (Hartree): -400.992885
Heat capacity at 298.15 K (cal/mol K): 25.793
Atomization energy at 0 K (kcal/mol): -1576.9652575041
Atomization energy at 298.15 K (kcal/mol): -1587.993728179
Atomization enthalpy at 298.15 K (kcal/mol): -1597.477271696
Atomization free energy at 298.15 K (kcal/mol): -1462.0934599641