Molecule SMILES: CC(O)C1=CC=C(C)O1
Rotational constants A, B, C (GHz): 3.18138, 1.06472, 0.95597
Dipole moment mu (Debye): 1.8517
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1327.4722
Zero-point vibrational energy (Hartree): 0.158025
Internal energy at 0 K (Hartree): -423.067098
Internal energy at 298.15 K (Hartree): -423.057648
Enthalpy at 298.15 K (Hartree): -423.056704
Free energy at 298.15 K (Hartree): -423.101782
Heat capacity at 298.15 K (cal/mol K): 34.488
Atomization energy at 0 K (kcal/mol): -1887.4253352541
Atomization energy at 298.15 K (kcal/mol): -1898.382269903
Atomization enthalpy at 298.15 K (kcal/mol): -1909.051177921
Atomization free energy at 298.15 K (kcal/mol): -1759.678935561