Molecule SMILES: Cc1ccon1
Rotational constants A, B, C (GHz): 9.19708, 3.52282, 2.58813
Dipole moment mu (Debye): 2.8649
Isotropic polarizability alpha (Bohr^3): 47.54
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 487.3888
Zero-point vibrational energy (Hartree): 0.085647
Internal energy at 0 K (Hartree): -285.292217
Internal energy at 298.15 K (Hartree): -285.28705
Enthalpy at 298.15 K (Hartree): -285.286106
Free energy at 298.15 K (Hartree): -285.320703
Heat capacity at 298.15 K (cal/mol K): 18.326
Atomization energy at 0 K (kcal/mol): -1101.481607916
Atomization energy at 298.15 K (kcal/mol): -1108.015859133
Atomization enthalpy at 298.15 K (kcal/mol): -1113.942681638
Atomization free energy at 298.15 K (kcal/mol): -1030.602583839