Molecule SMILES: Cc1ccco1
Rotational constants A, B, C (GHz): 8.84271, 3.54533, 2.57115
Dipole moment mu (Debye): 0.5222
Isotropic polarizability alpha (Bohr^3): 51.86
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 501.9826
Zero-point vibrational energy (Hartree): 0.097415
Internal energy at 0 K (Hartree): -269.267574
Internal energy at 298.15 K (Hartree): -269.262222
Enthalpy at 298.15 K (Hartree): -269.261277
Free energy at 298.15 K (Hartree): -269.2962
Heat capacity at 298.15 K (cal/mol K): 19.38
Atomization energy at 0 K (kcal/mol): -1234.6220749731
Atomization energy at 298.15 K (kcal/mol): -1241.929417278
Atomization enthalpy at 298.15 K (kcal/mol): -1248.448608279
Atomization free energy at 298.15 K (kcal/mol): -1157.453528189