Molecule SMILES: C1OCC23CN=CN2C13
Rotational constants A, B, C (GHz): 4.07459, 1.4941, 1.27169
Dipole moment mu (Debye): 1.6933
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 982.8215
Zero-point vibrational energy (Hartree): 0.138965
Internal energy at 0 K (Hartree): -417.989124
Internal energy at 298.15 K (Hartree): -417.982452
Enthalpy at 298.15 K (Hartree): -417.981507
Free energy at 298.15 K (Hartree): -418.020025
Heat capacity at 298.15 K (cal/mol K): 26.556
Atomization energy at 0 K (kcal/mol): -1677.963458563
Atomization energy at 298.15 K (kcal/mol): -1688.885880217
Atomization enthalpy at 298.15 K (kcal/mol): -1698.368168716
Atomization free energy at 298.15 K (kcal/mol): -1560.853963929