Molecule SMILES: c1conc1CO
Rotational constants A, B, C (GHz): 7.52407, 1.94344, 1.60367
Dipole moment mu (Debye): 2.6536
Isotropic polarizability alpha (Bohr^3): 51.59
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 720.1415
Zero-point vibrational energy (Hartree): 0.090699
Internal energy at 0 K (Hartree): -360.496984
Internal energy at 298.15 K (Hartree): -360.490747
Enthalpy at 298.15 K (Hartree): -360.489803
Free energy at 298.15 K (Hartree): -360.52764
Heat capacity at 298.15 K (cal/mol K): 21.848
Atomization energy at 0 K (kcal/mol): -1189.450839608
Atomization energy at 298.15 K (kcal/mol): -1196.202208939
Atomization enthalpy at 298.15 K (kcal/mol): -1202.72139994
Atomization free energy at 298.15 K (kcal/mol): -1110.5503679841