Molecule SMILES: Cc1cc([nH]n1)CO
Rotational constants A, B, C (GHz): 6.55592, 1.20229, 1.05578
Dipole moment mu (Debye): 1.8578
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1104.3734
Zero-point vibrational energy (Hartree): 0.131766
Internal energy at 0 K (Hartree): -379.945913
Internal energy at 298.15 K (Hartree): -379.937902
Enthalpy at 298.15 K (Hartree): -379.936958
Free energy at 298.15 K (Hartree): -379.978813
Heat capacity at 298.15 K (cal/mol K): 28.662
Atomization energy at 0 K (kcal/mol): -1554.696218112
Atomization energy at 298.15 K (kcal/mol): -1563.889224962
Atomization enthalpy at 298.15 K (kcal/mol): -1572.779772474
Atomization free energy at 298.15 K (kcal/mol): -1447.968232374