Molecule SMILES: Cc1c(=O)nc(on1)N
Rotational constants A, B, C (GHz): 3.26886, 1.45896, 1.01515
Dipole moment mu (Debye): 3.86
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1096.1808
Zero-point vibrational energy (Hartree): 0.100215
Internal energy at 0 K (Hartree): -470.028008
Internal energy at 298.15 K (Hartree): -470.019685
Enthalpy at 298.15 K (Hartree): -470.01874
Free energy at 298.15 K (Hartree): -470.06106
Heat capacity at 298.15 K (cal/mol K): 30.162
Atomization energy at 0 K (kcal/mol): -1417.426114326
Atomization energy at 298.15 K (kcal/mol): -1424.645605371
Atomization enthalpy at 298.15 K (kcal/mol): -1432.348905855
Atomization free energy at 298.15 K (kcal/mol): -1321.158703618