Molecule SMILES: c1ccn2c(c1)ncn2
Rotational constants A, B, C (GHz): 4.07056, 1.77155, 1.23435
Dipole moment mu (Debye): 3.0789
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 923.4342
Zero-point vibrational energy (Hartree): 0.106552
Internal energy at 0 K (Hartree): -395.804908
Internal energy at 298.15 K (Hartree): -395.799214
Enthalpy at 298.15 K (Hartree): -395.79827
Free energy at 298.15 K (Hartree): -395.834869
Heat capacity at 298.15 K (cal/mol K): 23.098
Atomization energy at 0 K (kcal/mol): -1550.780561952
Atomization energy at 298.15 K (kcal/mol): -1559.651029176
Atomization enthalpy at 298.15 K (kcal/mol): -1567.354957169
Atomization free energy at 298.15 K (kcal/mol): -1453.085568269