Molecule SMILES: Cc1c(onn1)NC=O
Rotational constants A, B, C (GHz): 3.24202, 1.27822, 0.92206
Dipole moment mu (Debye): 6.3151
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1181.5704
Zero-point vibrational energy (Hartree): 0.099424
Internal energy at 0 K (Hartree): -470.006911
Internal energy at 298.15 K (Hartree): -469.998325
Enthalpy at 298.15 K (Hartree): -469.997381
Free energy at 298.15 K (Hartree): -470.042619
Heat capacity at 298.15 K (cal/mol K): 29.149
Atomization energy at 0 K (kcal/mol): -1404.1875569531
Atomization energy at 298.15 K (kcal/mol): -1411.2420131311
Atomization enthalpy at 298.15 K (kcal/mol): -1418.9459411241
Atomization free energy at 298.15 K (kcal/mol): -1309.586810149