Molecule SMILES: CC1=CC(=N)OC(N)=N1
Rotational constants A, B, C (GHz): 2.08228, 1.82988, 0.9802
Dipole moment mu (Debye): 3.6092
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1161.778
Zero-point vibrational energy (Hartree): 0.125105
Internal energy at 0 K (Hartree): -434.128451
Internal energy at 298.15 K (Hartree): -434.120142
Enthalpy at 298.15 K (Hartree): -434.119198
Free energy at 298.15 K (Hartree): -434.161157
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1616.788233662
Atomization energy at 298.15 K (kcal/mol): -1625.79424283
Atomization enthalpy at 298.15 K (kcal/mol): -1634.684162833
Atomization free energy at 298.15 K (kcal/mol): -1507.1887667401