Molecule SMILES: c1c(c(no1)C(=O)N)N
Rotational constants A, B, C (GHz): 2.73778, 1.58976, 1.00752
Dipole moment mu (Debye): 0.8981
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1081.6472
Zero-point vibrational energy (Hartree): 0.102187
Internal energy at 0 K (Hartree): -470.03135
Internal energy at 298.15 K (Hartree): -470.023327
Enthalpy at 298.15 K (Hartree): -470.022383
Free energy at 298.15 K (Hartree): -470.063964
Heat capacity at 298.15 K (cal/mol K): 30.03
Atomization energy at 0 K (kcal/mol): -1419.523249404
Atomization energy at 298.15 K (kcal/mol): -1426.930993149
Atomization enthalpy at 298.15 K (kcal/mol): -1434.634921142
Atomization free energy at 298.15 K (kcal/mol): -1322.980989754