Molecule SMILES: Cn1ccnc1C=O
Rotational constants A, B, C (GHz): 3.46591, 1.98415, 1.27194
Dipole moment mu (Debye): 6.359
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 897.8726
Zero-point vibrational energy (Hartree): 0.108213
Internal energy at 0 K (Hartree): -378.764061
Internal energy at 298.15 K (Hartree): -378.756831
Enthalpy at 298.15 K (Hartree): -378.755887
Free energy at 298.15 K (Hartree): -378.79589
Heat capacity at 298.15 K (cal/mol K): 25.435
Atomization energy at 0 K (kcal/mol): -1440.925071358
Atomization energy at 298.15 K (kcal/mol): -1448.831057249
Atomization enthalpy at 298.15 K (kcal/mol): -1456.535612751
Atomization free energy at 298.15 K (kcal/mol): -1346.895985253