Molecule SMILES: c1c(c(noc1=O)N)N
Rotational constants A, B, C (GHz): 3.19037, 1.4276, 0.9896
Dipole moment mu (Debye): 7.331
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1101.6081
Zero-point vibrational energy (Hartree): 0.102353
Internal energy at 0 K (Hartree): -470.019276
Internal energy at 298.15 K (Hartree): -470.01164
Enthalpy at 298.15 K (Hartree): -470.010696
Free energy at 298.15 K (Hartree): -470.051202
Heat capacity at 298.15 K (cal/mol K): 29.659
Atomization energy at 0 K (kcal/mol): -1411.946705738
Atomization energy at 298.15 K (kcal/mol): -1419.597295466
Atomization enthalpy at 298.15 K (kcal/mol): -1427.301223459
Atomization free energy at 298.15 K (kcal/mol): -1314.972719896