Molecule SMILES: Cc1cccc(c1)CO
Rotational constants A, B, C (GHz): 2.68638, 1.22922, 0.86655
Dipole moment mu (Debye): 1.3457
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1338.8963
Zero-point vibrational energy (Hartree): 0.160286
Internal energy at 0 K (Hartree): -385.961033
Internal energy at 298.15 K (Hartree): -385.952158
Enthalpy at 298.15 K (Hartree): -385.951214
Free energy at 298.15 K (Hartree): -385.995819
Heat capacity at 298.15 K (cal/mol K): 32.69
Atomization energy at 0 K (kcal/mol): -1957.544445932
Atomization energy at 298.15 K (kcal/mol): -1968.8628257651
Atomization enthalpy at 298.15 K (kcal/mol): -1979.531733783
Atomization free energy at 298.15 K (kcal/mol): -1830.118075829