Molecule SMILES: c1cc(cc(c1)N)N
Rotational constants A, B, C (GHz): 3.71545, 1.82096, 1.22498
Dipole moment mu (Debye): 1.1655
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 953.5209
Zero-point vibrational energy (Hartree): 0.133618
Internal energy at 0 K (Hartree): -342.854042
Internal energy at 298.15 K (Hartree): -342.846856
Enthalpy at 298.15 K (Hartree): -342.845912
Free energy at 298.15 K (Hartree): -342.884791
Heat capacity at 298.15 K (cal/mol K): 29.06
Atomization energy at 0 K (kcal/mol): -1633.722191536
Atomization energy at 298.15 K (kcal/mol): -1643.43352082
Atomization enthalpy at 298.15 K (kcal/mol): -1652.324068332
Atomization free energy at 298.15 K (kcal/mol): -1525.900457611