Molecule SMILES: c1ccnc(c1)NC=O
Rotational constants A, B, C (GHz): 4.40611, 1.13986, 0.90558
Dipole moment mu (Debye): 4.864
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1209.7072
Zero-point vibrational energy (Hartree): 0.115172
Internal energy at 0 K (Hartree): -416.890363
Internal energy at 298.15 K (Hartree): -416.882931
Enthalpy at 298.15 K (Hartree): -416.881986
Free energy at 298.15 K (Hartree): -416.923614
Heat capacity at 298.15 K (cal/mol K): 27.3
Atomization energy at 0 K (kcal/mol): -1616.332662128
Atomization energy at 298.15 K (kcal/mol): -1625.001071454
Atomization enthalpy at 298.15 K (kcal/mol): -1633.297367943
Atomization free energy at 298.15 K (kcal/mol): -1514.068775416