Molecule SMILES: Cc1cnccc1CO
Rotational constants A, B, C (GHz): 2.4794, 1.4854, 0.93972
Dipole moment mu (Debye): 3.9291
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1217.2898
Zero-point vibrational energy (Hartree): 0.14875
Internal energy at 0 K (Hartree): -402.007245
Internal energy at 298.15 K (Hartree): -401.998684
Enthalpy at 298.15 K (Hartree): -401.99774
Free energy at 298.15 K (Hartree): -402.040601
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1837.938720496
Atomization energy at 298.15 K (kcal/mol): -1848.5649579021
Atomization enthalpy at 298.15 K (kcal/mol): -1858.640869915
Atomization free energy at 298.15 K (kcal/mol): -1715.99238649