Molecule SMILES: c1c(c(c[nH]1)N)N
Rotational constants A, B, C (GHz): 3.92426, 3.15025, 1.75905
Dipole moment mu (Debye): 1.2377
Isotropic polarizability alpha (Bohr^3): 59.91
HOMO energy (Hartree): -0.1708
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 684.8792
Zero-point vibrational energy (Hartree): 0.115587
Internal energy at 0 K (Hartree): -320.776316
Internal energy at 298.15 K (Hartree): -320.769025
Enthalpy at 298.15 K (Hartree): -320.768081
Free energy at 298.15 K (Hartree): -320.807481
Heat capacity at 298.15 K (cal/mol K): 26.767
Atomization energy at 0 K (kcal/mol): -1340.192306606
Atomization energy at 298.15 K (kcal/mol): -1348.059386939
Atomization enthalpy at 298.15 K (kcal/mol): -1355.76456995
Atomization free energy at 298.15 K (kcal/mol): -1248.136108797