Molecule SMILES: c1nc2c(o1)OC=NC2
Rotational constants A, B, C (GHz): 3.84544, 1.7196, 1.19694
Dipole moment mu (Debye): 1.0231
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 927.8591
Zero-point vibrational energy (Hartree): 0.092629
Internal energy at 0 K (Hartree): -452.772935
Internal energy at 298.15 K (Hartree): -452.766791
Enthalpy at 298.15 K (Hartree): -452.765847
Free energy at 298.15 K (Hartree): -452.803713
Heat capacity at 298.15 K (cal/mol K): 23.484
Atomization energy at 0 K (kcal/mol): -1406.3123024271
Atomization energy at 298.15 K (kcal/mol): -1414.011210348
Atomization enthalpy at 298.15 K (kcal/mol): -1421.122142336
Atomization free energy at 298.15 K (kcal/mol): -1315.611524058