Molecule SMILES: c1c2c(co1)NC=NC2
Rotational constants A, B, C (GHz): 3.83715, 1.56994, 1.12364
Dipole moment mu (Debye): 2.0767
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1001.8367
Zero-point vibrational energy (Hartree): 0.116443
Internal energy at 0 K (Hartree): -416.841334
Internal energy at 298.15 K (Hartree): -416.834567
Enthalpy at 298.15 K (Hartree): -416.833622
Free energy at 298.15 K (Hartree): -416.872718
Heat capacity at 298.15 K (cal/mol K): 26.381
Atomization energy at 0 K (kcal/mol): -1585.566523367
Atomization energy at 298.15 K (kcal/mol): -1594.652226178
Atomization enthalpy at 298.15 K (kcal/mol): -1602.948522667
Atomization free energy at 298.15 K (kcal/mol): -1482.131077352