Molecule SMILES: c1c[nH]nc1NC=O
Rotational constants A, B, C (GHz): 5.98538, 1.46595, 1.17754
Dipole moment mu (Debye): 3.1385
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 932.2419
Zero-point vibrational energy (Hartree): 0.098477
Internal energy at 0 K (Hartree): -394.828199
Internal energy at 298.15 K (Hartree): -394.821552
Enthalpy at 298.15 K (Hartree): -394.820608
Free energy at 298.15 K (Hartree): -394.859382
Heat capacity at 298.15 K (cal/mol K): 24.302
Atomization energy at 0 K (kcal/mol): -1332.568072256
Atomization energy at 298.15 K (kcal/mol): -1339.950715641
Atomization enthalpy at 298.15 K (kcal/mol): -1347.062275138
Atomization free energy at 298.15 K (kcal/mol): -1244.510989304