Molecule SMILES: CC1=CC(O)CC1
Rotational constants A, B, C (GHz): 4.90852, 2.00356, 1.61528
Dipole moment mu (Debye): 2.0953
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 810.2611
Zero-point vibrational energy (Hartree): 0.148823
Internal energy at 0 K (Hartree): -309.737951
Internal energy at 298.15 K (Hartree): -309.730634
Enthalpy at 298.15 K (Hartree): -309.72969
Free energy at 298.15 K (Hartree): -309.769209
Heat capacity at 298.15 K (cal/mol K): 27.253
Atomization energy at 0 K (kcal/mol): -1625.25458509
Atomization energy at 298.15 K (kcal/mol): -1635.7722634391
Atomization enthalpy at 298.15 K (kcal/mol): -1645.256434465
Atomization free energy at 298.15 K (kcal/mol): -1513.868600045