Molecule SMILES: Cc1c(c(=O)nno1)N
Rotational constants A, B, C (GHz): 2.39534, 1.87766, 1.06085
Dipole moment mu (Debye): 5.3269
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 1047.6854
Zero-point vibrational energy (Hartree): 0.098866
Internal energy at 0 K (Hartree): -469.982271
Internal energy at 298.15 K (Hartree): -469.973851
Enthalpy at 298.15 K (Hartree): -469.972907
Free energy at 298.15 K (Hartree): -470.015431
Heat capacity at 298.15 K (cal/mol K): 30.668
Atomization energy at 0 K (kcal/mol): -1388.7257351931
Atomization energy at 298.15 K (kcal/mol): -1395.884357865
Atomization enthalpy at 298.15 K (kcal/mol): -1403.5882858581
Atomization free energy at 298.15 K (kcal/mol): -1292.526095457