Molecule SMILES: C(=O)c1c(c(no1)N)N
Rotational constants A, B, C (GHz): 3.41941, 1.25432, 0.92034
Dipole moment mu (Debye): 6.4137
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0644
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 1173.6578
Zero-point vibrational energy (Hartree): 0.101327
Internal energy at 0 K (Hartree): -470.000745
Internal energy at 298.15 K (Hartree): -469.99251
Enthalpy at 298.15 K (Hartree): -469.991566
Free energy at 298.15 K (Hartree): -470.033501
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1400.318336459
Atomization energy at 298.15 K (kcal/mol): -1407.593048296
Atomization enthalpy at 298.15 K (kcal/mol): -1415.296976289
Atomization free energy at 298.15 K (kcal/mol): -1303.865183087