Molecule SMILES: OC12C3C1N1C=NC3C21
Rotational constants A, B, C (GHz): 4.40532, 1.66873, 1.54435
Dipole moment mu (Debye): 2.026
Isotropic polarizability alpha (Bohr^3): 66.21
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 846.8682
Zero-point vibrational energy (Hartree): 0.114834
Internal energy at 0 K (Hartree): -416.724396
Internal energy at 298.15 K (Hartree): -416.718394
Enthalpy at 298.15 K (Hartree): -416.71745
Free energy at 298.15 K (Hartree): -416.754362
Heat capacity at 298.15 K (cal/mol K): 25.294
Atomization energy at 0 K (kcal/mol): -1512.1868759251
Atomization energy at 298.15 K (kcal/mol): -1521.752623121
Atomization enthalpy at 298.15 K (kcal/mol): -1530.049547119
Atomization free energy at 298.15 K (kcal/mol): -1407.8616221481