Molecule SMILES: c1c(c(c(o1)N)N)N
Rotational constants A, B, C (GHz): 3.39301, 1.99996, 1.27264
Dipole moment mu (Debye): 0.2012
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 910.2838
Zero-point vibrational energy (Hartree): 0.120729
Internal energy at 0 K (Hartree): -395.99136
Internal energy at 298.15 K (Hartree): -395.983369
Enthalpy at 298.15 K (Hartree): -395.982425
Free energy at 298.15 K (Hartree): -396.023125
Heat capacity at 298.15 K (cal/mol K): 30.149
Atomization energy at 0 K (kcal/mol): -1434.610448291
Atomization energy at 298.15 K (kcal/mol): -1442.926825068
Atomization enthalpy at 298.15 K (kcal/mol): -1451.224376575
Atomization free energy at 298.15 K (kcal/mol): -1333.547613805