Molecule SMILES: c1cc(ncc1N)N
Rotational constants A, B, C (GHz): 5.72107, 1.5251, 1.20731
Dipole moment mu (Debye): 2.662
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 954.2156
Zero-point vibrational energy (Hartree): 0.122029
Internal energy at 0 K (Hartree): -358.906545
Internal energy at 298.15 K (Hartree): -358.899455
Enthalpy at 298.15 K (Hartree): -358.89851
Free energy at 298.15 K (Hartree): -358.937344
Heat capacity at 298.15 K (cal/mol K): 27.832
Atomization energy at 0 K (kcal/mol): -1518.064125219
Atomization energy at 298.15 K (kcal/mol): -1526.946515114
Atomization enthalpy at 298.15 K (kcal/mol): -1535.243439112
Atomization free energy at 298.15 K (kcal/mol): -1416.651140711