Molecule SMILES: Cc1nn(c(=O)o1)C
Rotational constants A, B, C (GHz): 3.97687, 1.85299, 1.28441
Dipole moment mu (Debye): 2.9418
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 913.4931
Zero-point vibrational energy (Hartree): 0.107143
Internal energy at 0 K (Hartree): -415.91253
Internal energy at 298.15 K (Hartree): -415.904876
Enthalpy at 298.15 K (Hartree): -415.903932
Free energy at 298.15 K (Hartree): -415.944688
Heat capacity at 298.15 K (cal/mol K): 26.637
Atomization energy at 0 K (kcal/mol): -1397.414852316
Atomization energy at 298.15 K (kcal/mol): -1405.054146882
Atomization enthalpy at 298.15 K (kcal/mol): -1412.758702384
Atomization free energy at 298.15 K (kcal/mol): -1303.336193