Molecule SMILES: C1NC1C1=NC=CN1
Rotational constants A, B, C (GHz): 6.07745, 1.49118, 1.30274
Dipole moment mu (Debye): 2.8484
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 923.5056
Zero-point vibrational energy (Hartree): 0.122468
Internal energy at 0 K (Hartree): -358.855563
Internal energy at 298.15 K (Hartree): -358.849028
Enthalpy at 298.15 K (Hartree): -358.848084
Free energy at 298.15 K (Hartree): -358.886564
Heat capacity at 298.15 K (cal/mol K): 24.724
Atomization energy at 0 K (kcal/mol): -1486.072461381
Atomization energy at 298.15 K (kcal/mol): -1495.303118771
Atomization enthalpy at 298.15 K (kcal/mol): -1503.600670278
Atomization free energy at 298.15 K (kcal/mol): -1384.786233691