Molecule SMILES: COC1OCCNC1=N
Rotational constants A, B, C (GHz): 2.13072, 1.67841, 1.18615
Dipole moment mu (Debye): 3.502
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1117.956
Zero-point vibrational energy (Hartree): 0.160345
Internal energy at 0 K (Hartree): -456.338886
Internal energy at 298.15 K (Hartree): -456.32984
Enthalpy at 298.15 K (Hartree): -456.328896
Free energy at 298.15 K (Hartree): -456.373021
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1760.4237887441
Atomization energy at 298.15 K (kcal/mol): -1771.632982011
Atomization enthalpy at 298.15 K (kcal/mol): -1782.301890029
Atomization free energy at 298.15 K (kcal/mol): -1631.716672772