Molecule SMILES: CNc1conc1N
Rotational constants A, B, C (GHz): 3.42317, 1.84196, 1.21151
Dipole moment mu (Debye): 3.8007
Isotropic polarizability alpha (Bohr^3): 64
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 954.5175
Zero-point vibrational energy (Hartree): 0.120321
Internal energy at 0 K (Hartree): -395.961373
Internal energy at 298.15 K (Hartree): -395.953756
Enthalpy at 298.15 K (Hartree): -395.952812
Free energy at 298.15 K (Hartree): -395.993316
Heat capacity at 298.15 K (cal/mol K): 28.121
Atomization energy at 0 K (kcal/mol): -1415.793335908
Atomization energy at 298.15 K (kcal/mol): -1424.344401051
Atomization enthalpy at 298.15 K (kcal/mol): -1432.641952558
Atomization free energy at 298.15 K (kcal/mol): -1314.842198024