Molecule SMILES: CC12NC1C1OC=NC21
Rotational constants A, B, C (GHz): 3.52221, 1.61353, 1.40501
Dipole moment mu (Debye): 3.0766
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 952.7698
Zero-point vibrational energy (Hartree): 0.137867
Internal energy at 0 K (Hartree): -417.972892
Internal energy at 298.15 K (Hartree): -417.965857
Enthalpy at 298.15 K (Hartree): -417.964913
Free energy at 298.15 K (Hartree): -418.004078
Heat capacity at 298.15 K (cal/mol K): 27.988
Atomization energy at 0 K (kcal/mol): -1667.777732475
Atomization energy at 298.15 K (kcal/mol): -1678.4723683621
Atomization enthalpy at 298.15 K (kcal/mol): -1687.95528437
Atomization free energy at 298.15 K (kcal/mol): -1550.847077906