Molecule SMILES: Cc1c(=O)ccoc1O
Rotational constants A, B, C (GHz): 2.33852, 1.86491, 1.04415
Dipole moment mu (Debye): 4.919
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1069.4066
Zero-point vibrational energy (Hartree): 0.112398
Internal energy at 0 K (Hartree): -457.82226
Internal energy at 298.15 K (Hartree): -457.814041
Enthalpy at 298.15 K (Hartree): -457.813097
Free energy at 298.15 K (Hartree): -457.855538
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -1597.7966737771
Atomization energy at 298.15 K (kcal/mol): -1605.97123352
Atomization enthalpy at 298.15 K (kcal/mol): -1614.268157518
Atomization free energy at 298.15 K (kcal/mol): -1495.6538963021