Molecule SMILES: Cn1c(ncn1)N
Rotational constants A, B, C (GHz): 3.96556, 3.57433, 1.9084
Dipole moment mu (Debye): 3.6573
Isotropic polarizability alpha (Bohr^3): 55.14
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 639.2559
Zero-point vibrational energy (Hartree): 0.104522
Internal energy at 0 K (Hartree): -336.843788
Internal energy at 298.15 K (Hartree): -336.837238
Enthalpy at 298.15 K (Hartree): -336.836294
Free energy at 298.15 K (Hartree): -336.874272
Heat capacity at 298.15 K (cal/mol K): 23.129
Atomization energy at 0 K (kcal/mol): -1233.92742251
Atomization energy at 298.15 K (kcal/mol): -1241.370306759
Atomization enthalpy at 298.15 K (kcal/mol): -1248.482493765
Atomization free energy at 298.15 K (kcal/mol): -1147.8212650391