Molecule SMILES: c1cc(c(cc1N)N)N
Rotational constants A, B, C (GHz): 3.13368, 1.31537, 0.93052
Dipole moment mu (Debye): 1.1286
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.1673
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1228.6023
Zero-point vibrational energy (Hartree): 0.150829
Internal energy at 0 K (Hartree): -398.194817
Internal energy at 298.15 K (Hartree): -398.186296
Enthalpy at 298.15 K (Hartree): -398.185352
Free energy at 298.15 K (Hartree): -398.227171
Heat capacity at 298.15 K (cal/mol K): 34.12
Atomization energy at 0 K (kcal/mol): -1794.766728805
Atomization energy at 298.15 K (kcal/mol): -1805.4174390621
Atomization enthalpy at 298.15 K (kcal/mol): -1815.493351075
Atomization free energy at 298.15 K (kcal/mol): -1671.831440615