Molecule SMILES: c1c(c(=O)nc[nH]1)N
Rotational constants A, B, C (GHz): 3.52541, 2.35493, 1.41348
Dipole moment mu (Debye): 6.7756
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 804.01
Zero-point vibrational energy (Hartree): 0.098728
Internal energy at 0 K (Hartree): -394.839066
Internal energy at 298.15 K (Hartree): -394.832548
Enthalpy at 298.15 K (Hartree): -394.831604
Free energy at 298.15 K (Hartree): -394.869483
Heat capacity at 298.15 K (cal/mol K): 25.296
Atomization energy at 0 K (kcal/mol): -1339.387212559
Atomization energy at 298.15 K (kcal/mol): -1346.850804605
Atomization enthalpy at 298.15 K (kcal/mol): -1353.962364102
Atomization free energy at 298.15 K (kcal/mol): -1250.849457713