Molecule SMILES: COC1=NC2C(O)C2N1
Rotational constants A, B, C (GHz): 3.40936, 1.27571, 1.21259
Dipole moment mu (Debye): 0.6932
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1088.3963
Zero-point vibrational energy (Hartree): 0.136817
Internal energy at 0 K (Hartree): -455.130298
Internal energy at 298.15 K (Hartree): -455.121979
Enthalpy at 298.15 K (Hartree): -455.121035
Free energy at 298.15 K (Hartree): -455.163231
Heat capacity at 298.15 K (cal/mol K): 30.991
Atomization energy at 0 K (kcal/mol): -1629.875561366
Atomization energy at 298.15 K (kcal/mol): -1639.7638481881
Atomization enthalpy at 298.15 K (kcal/mol): -1649.246764196
Atomization free energy at 298.15 K (kcal/mol): -1513.785141348