Molecule SMILES: Cc1c(c(=O)onn1)N
Rotational constants A, B, C (GHz): 2.42851, 1.82993, 1.05042
Dipole moment mu (Debye): 6.0997
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 1056.1595
Zero-point vibrational energy (Hartree): 0.098742
Internal energy at 0 K (Hartree): -470.004968
Internal energy at 298.15 K (Hartree): -469.996215
Enthalpy at 298.15 K (Hartree): -469.995271
Free energy at 298.15 K (Hartree): -470.038424
Heat capacity at 298.15 K (cal/mol K): 31.095
Atomization energy at 0 K (kcal/mol): -1402.9683069661
Atomization energy at 298.15 K (kcal/mol): -1409.917969141
Atomization enthalpy at 298.15 K (kcal/mol): -1417.6218971341
Atomization free energy at 298.15 K (kcal/mol): -1306.954409894