Molecule SMILES: Cc1ccc([nH]1)CO
Rotational constants A, B, C (GHz): 4.35549, 1.3967, 1.09311
Dipole moment mu (Debye): 2.0304
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1083.5379
Zero-point vibrational energy (Hartree): 0.142838
Internal energy at 0 K (Hartree): -363.901108
Internal energy at 298.15 K (Hartree): -363.892858
Enthalpy at 298.15 K (Hartree): -363.891913
Free energy at 298.15 K (Hartree): -363.93405
Heat capacity at 298.15 K (cal/mol K): 30.042
Atomization energy at 0 K (kcal/mol): -1675.1848487111
Atomization energy at 298.15 K (kcal/mol): -1685.1170611631
Atomization enthalpy at 298.15 K (kcal/mol): -1694.599977171
Atomization free energy at 298.15 K (kcal/mol): -1562.1058443841