Molecule SMILES: OC1CC2=CC(O)CC12
Rotational constants A, B, C (GHz): 3.13152, 1.24306, 1.12155
Dipole moment mu (Debye): 1.419
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1148.1817
Zero-point vibrational energy (Hartree): 0.15976
Internal energy at 0 K (Hartree): -422.999707
Internal energy at 298.15 K (Hartree): -422.991582
Enthalpy at 298.15 K (Hartree): -422.990637
Free energy at 298.15 K (Hartree): -423.032306
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1845.1368762351
Atomization energy at 298.15 K (kcal/mol): -1856.925260309
Atomization enthalpy at 298.15 K (kcal/mol): -1867.593540818
Atomization free energy at 298.15 K (kcal/mol): -1716.082120277