Molecule SMILES: c1ccc2c(c1)[nH]nn2
Rotational constants A, B, C (GHz): 4.02562, 1.6784, 1.18454
Dipole moment mu (Debye): 3.898
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 950.6081
Zero-point vibrational energy (Hartree): 0.105892
Internal energy at 0 K (Hartree): -395.786807
Internal energy at 298.15 K (Hartree): -395.780897
Enthalpy at 298.15 K (Hartree): -395.779953
Free energy at 298.15 K (Hartree): -395.816904
Heat capacity at 298.15 K (cal/mol K): 24.101
Atomization energy at 0 K (kcal/mol): -1539.422021543
Atomization energy at 298.15 K (kcal/mol): -1548.156946823
Atomization enthalpy at 298.15 K (kcal/mol): -1555.860874816
Atomization free energy at 298.15 K (kcal/mol): -1441.812369084