Molecule SMILES: c1cncc2c1[nH]nn2
Rotational constants A, B, C (GHz): 4.17221, 1.68453, 1.20002
Dipole moment mu (Debye): 4.0783
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 922.8984
Zero-point vibrational energy (Hartree): 0.094271
Internal energy at 0 K (Hartree): -411.831676
Internal energy at 298.15 K (Hartree): -411.825908
Enthalpy at 298.15 K (Hartree): -411.824963
Free energy at 298.15 K (Hartree): -411.861726
Heat capacity at 298.15 K (cal/mol K): 22.979
Atomization energy at 0 K (kcal/mol): -1418.97355152
Atomization energy at 298.15 K (kcal/mol): -1426.908402825
Atomization enthalpy at 298.15 K (kcal/mol): -1434.018707304
Atomization free energy at 298.15 K (kcal/mol): -1327.711780105