Molecule SMILES: C1Cc2c(nno2)NC1
Rotational constants A, B, C (GHz): 3.4626, 1.58962, 1.13483
Dipole moment mu (Debye): 5.0701
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1022.4489
Zero-point vibrational energy (Hartree): 0.127378
Internal energy at 0 K (Hartree): -434.054753
Internal energy at 298.15 K (Hartree): -434.047906
Enthalpy at 298.15 K (Hartree): -434.046962
Free energy at 298.15 K (Hartree): -434.085992
Heat capacity at 298.15 K (cal/mol K): 27.008
Atomization energy at 0 K (kcal/mol): -1570.54207538
Atomization energy at 298.15 K (kcal/mol): -1580.4655027061
Atomization enthalpy at 298.15 K (kcal/mol): -1589.355422709
Atomization free energy at 298.15 K (kcal/mol): -1460.022052755