Molecule SMILES: CN=C1NC(=N)C2OC12
Rotational constants A, B, C (GHz): 3.05465, 1.3835, 1.01477
Dipole moment mu (Debye): 2.6761
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1149.0944
Zero-point vibrational energy (Hartree): 0.124911
Internal energy at 0 K (Hartree): -434.061791
Internal energy at 298.15 K (Hartree): -434.053746
Enthalpy at 298.15 K (Hartree): -434.052802
Free energy at 298.15 K (Hartree): -434.094768
Heat capacity at 298.15 K (cal/mol K): 29.802
Atomization energy at 0 K (kcal/mol): -1574.958483722
Atomization energy at 298.15 K (kcal/mol): -1584.130155266
Atomization enthalpy at 298.15 K (kcal/mol): -1593.020075269
Atomization free energy at 298.15 K (kcal/mol): -1465.529071739