Molecule SMILES: COC1C2OC(N)=NC12
Rotational constants A, B, C (GHz): 2.76228, 1.51255, 1.29153
Dipole moment mu (Debye): 0.9906
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1038.8874
Zero-point vibrational energy (Hartree): 0.136711
Internal energy at 0 K (Hartree): -455.127927
Internal energy at 298.15 K (Hartree): -455.119775
Enthalpy at 298.15 K (Hartree): -455.118831
Free energy at 298.15 K (Hartree): -455.160639
Heat capacity at 298.15 K (cal/mol K): 30.805
Atomization energy at 0 K (kcal/mol): -1628.3877375271
Atomization energy at 298.15 K (kcal/mol): -1638.380818352
Atomization enthalpy at 298.15 K (kcal/mol): -1647.8637343601
Atomization free energy at 298.15 K (kcal/mol): -1512.15863802