Molecule SMILES: Cc1cc([nH]n1)O
Rotational constants A, B, C (GHz): 7.55069, 2.00627, 1.60085
Dipole moment mu (Debye): 2.6279
Isotropic polarizability alpha (Bohr^3): 55.64
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 736.919
Zero-point vibrational energy (Hartree): 0.102772
Internal energy at 0 K (Hartree): -340.660793
Internal energy at 298.15 K (Hartree): -340.654071
Enthalpy at 298.15 K (Hartree): -340.653127
Free energy at 298.15 K (Hartree): -340.691202
Heat capacity at 298.15 K (cal/mol K): 24.407
Atomization energy at 0 K (kcal/mol): -1279.971522894
Atomization energy at 298.15 K (kcal/mol): -1287.307103104
Atomization enthalpy at 298.15 K (kcal/mol): -1294.41929011
Atomization free energy at 298.15 K (kcal/mol): -1194.178492414