Molecule SMILES: c1cc(ccc1N)N
Rotational constants A, B, C (GHz): 5.57257, 1.46926, 1.16579
Dipole moment mu (Debye): 2.1793
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.1714
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 994.9633
Zero-point vibrational energy (Hartree): 0.133402
Internal energy at 0 K (Hartree): -342.850115
Internal energy at 298.15 K (Hartree): -342.84277
Enthalpy at 298.15 K (Hartree): -342.841826
Free energy at 298.15 K (Hartree): -342.881105
Heat capacity at 298.15 K (cal/mol K): 29.064
Atomization energy at 0 K (kcal/mol): -1631.257963693
Atomization energy at 298.15 K (kcal/mol): -1640.869519046
Atomization enthalpy at 298.15 K (kcal/mol): -1649.760066558
Atomization free energy at 298.15 K (kcal/mol): -1523.587459437