Molecule SMILES: Cc1cnc(n1C)CO
Rotational constants A, B, C (GHz): 2.9551, 1.2985, 0.96459
Dipole moment mu (Debye): 2.9494
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1240.9284
Zero-point vibrational energy (Hartree): 0.159957
Internal energy at 0 K (Hartree): -419.249827
Internal energy at 298.15 K (Hartree): -419.240455
Enthalpy at 298.15 K (Hartree): -419.239511
Free energy at 298.15 K (Hartree): -419.284
Heat capacity at 298.15 K (cal/mol K): 33.859
Atomization energy at 0 K (kcal/mol): -1841.214317476
Atomization energy at 298.15 K (kcal/mol): -1852.219570318
Atomization enthalpy at 298.15 K (kcal/mol): -1862.888478336
Atomization free energy at 298.15 K (kcal/mol): -1712.787070518