Molecule SMILES: c1cc(nc(c1)N)C=O
Rotational constants A, B, C (GHz): 2.93832, 1.36667, 0.93336
Dipole moment mu (Debye): 4.7621
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1177.4788
Zero-point vibrational energy (Hartree): 0.114399
Internal energy at 0 K (Hartree): -416.883994
Internal energy at 298.15 K (Hartree): -416.876396
Enthalpy at 298.15 K (Hartree): -416.875451
Free energy at 298.15 K (Hartree): -416.916155
Heat capacity at 298.15 K (cal/mol K): 28.912
Atomization energy at 0 K (kcal/mol): -1612.336057307
Atomization energy at 298.15 K (kcal/mol): -1620.900300139
Atomization enthalpy at 298.15 K (kcal/mol): -1629.196596628
Atomization free energy at 298.15 K (kcal/mol): -1509.388185785