Molecule SMILES: C1OCC2OC2C2NC12
Rotational constants A, B, C (GHz): 2.47137, 1.96581, 1.3134
Dipole moment mu (Debye): 2.2251
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 978.8292
Zero-point vibrational energy (Hartree): 0.150189
Internal energy at 0 K (Hartree): -439.025147
Internal energy at 298.15 K (Hartree): -439.018018
Enthalpy at 298.15 K (Hartree): -439.017074
Free energy at 298.15 K (Hartree): -439.056515
Heat capacity at 298.15 K (cal/mol K): 28.5
Atomization energy at 0 K (kcal/mol): -1712.4965338511
Atomization energy at 298.15 K (kcal/mol): -1724.020736636
Atomization enthalpy at 298.15 K (kcal/mol): -1734.096648649
Atomization free energy at 298.15 K (kcal/mol): -1589.046688281